Molecule FYI-1006976

A

Molecule Summary:

ID: FYI-1006976
Names:
InChIKey: ZMMJGEGLRURXTF-UHFFFAOYSA-N
SMILES: CC[n+]4c(c1ccccc1)c2cc(N)ccc2c3ccc(N)cc34.[Br-]

Received at FYIcenter.com on: 2024-01-24

Molecule ID: FYI-1006976 Edit

Molecule Structure InChIKey: ZMMJGEGLRURXTF-UHFFFAOYSA-N

Molecule Structure SMILES String: CC[n+]4c(c1ccccc1)c2cc(N)ccc2c3ccc(N)cc34.[Br-]

Download SDF Download SVG Structure in 2D SDF:

FYI-1006976
FYIcenter.com

 25 27  0  0  0  0  0  0  0  0999 V2000
    6.9210    2.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1642    3.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0917    4.6150    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.3348    5.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6503    6.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8935    7.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2090    8.3302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8210    8.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5054    8.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2623    6.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9468    6.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8743    7.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6055    1.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9935    4.6150    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
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  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
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  9  8  2  0  0  0  0
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 11 10  2  0  0  0  0
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 18  3  1  0  0  0  0
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 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 24 19  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006976-3D
FYIcenter.com

 45 47  0  0  0  0  0  0  0  0999 V2000
    1.5677   -1.0903   -0.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6367   -0.1372   -0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1101    0.8155   -1.0949 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7824    0.3423   -2.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0750   -1.1334   -2.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6619   -1.8689   -3.4615 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9008   -3.2411   -3.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4661   -3.9476   -2.5416 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8677   -3.2649   -1.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7417   -1.8704   -1.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0970    1.2356   -3.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7772    0.8291   -4.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9236    1.6384   -5.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6142    1.1645   -6.7390 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5852    2.9661   -5.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9826    3.4334   -4.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7092    2.5907   -3.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1042    3.0649   -2.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7775    4.4384   -1.8380 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2154    4.9344   -0.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9330    4.0690    0.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5150    4.5522    1.6173 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2985    2.7255    0.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8320    2.1657   -0.9559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4032    0.4594    1.1990 Br  0  5  0  0  0  0  0  0  0  0  0  0
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    4.5939   -5.0254   -2.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2847   -3.8227   -0.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1425    2.1501    1.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 26  1  0  0  0  0
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  1 28  1  0  0  0  0
  2  3  1  0  0  0  0
  2 29  1  0  0  0  0
  2 30  1  0  0  0  0
  3  4  1  0  0  0  0
  3 24  2  0  0  0  0
  4  5  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  2  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7 32  1  0  0  0  0
  8  9  2  0  0  0  0
  8 33  1  0  0  0  0
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  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
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 14 37  1  0  0  0  0
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 15 16  2  0  0  0  0
 15 39  1  0  0  0  0
 16 17  1  0  0  0  0
 16 40  1  0  0  0  0
 17 18  2  0  0  0  0
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 18 24  1  0  0  0  0
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 20 21  1  0  0  0  0
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 22 43  1  0  0  0  0
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 23 24  1  0  0  0  0
 23 45  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-01-31, 430👍, 0💬