Molecule FYI-1002750

A

Molecule Summary:

ID: FYI-1002750
Names:
InChIKey: MTPBAUMWPDCRFG-UHFFFAOYSA-L
SMILES: Cl[Fe]4(c1ccccc1)SC(Nc2cccnc2)Nc3cccc[n+]34

Received at FYIcenter.com on: 2023-04-20

Molecule ID: FYI-1002750 Edit

Molecule Structure InChIKey: MTPBAUMWPDCRFG-UHFFFAOYSA-L

Molecule Structure SMILES String: Cl[Fe]4(c1ccccc1)SC(Nc2cccnc2)Nc3cccc[n+]34

Download SDF Download SVG Structure in 2D SDF:

FYI-1002750
FYIcenter.com

 24 27  0  0  0  0  0  0  0  0999 V2000
    8.5502    4.9364    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.3287    4.2312    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    8.5502    3.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5502    2.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7716    1.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9931    2.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9931    3.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7716    4.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1073    4.9364    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8858    4.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6644    4.9364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1073    0.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4429    4.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2215    4.9364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2215    2.1156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4429    2.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8858    2.8208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3287    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1073    2.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3287    2.8208    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.4784    1.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5502    0.7051    0.0000 C   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  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  8  3  1  0  0  0  0
  9  2  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 21  1  0  0  0  0
 13 11  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
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 17 16  1  0  0  0  0
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 18 13  1  0  0  0  0
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 12 20  2  0  0  0  0
 21 19  1  0  0  0  0
 22 21  2  0  0  0  0
 22  2  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 20 24  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002750-3D
FYIcenter.com

 40 43  0  0  1  0  0  0  0  0999 V2000
    1.1769    0.6155   -0.8217 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8710   -0.4106    0.3627 Fe  0  0  3  0  0  0  0  0  0  0  0  0
    3.9480   -1.7167    1.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2027   -2.6389    2.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8380   -3.5408    3.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2299   -3.5185    3.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9845   -2.5936    2.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3447   -1.6889    1.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2907    1.4782    0.6387 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7194    2.3416   -0.8324 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.1698    3.7211   -0.8305 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6629    4.6855   -1.7558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7855    4.3346   -2.8050 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3029    5.3082   -3.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6845    6.6348   -3.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5226    6.9683   -2.4719 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0144    6.0352   -1.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1663    1.6484   -2.0375 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1347    0.2328   -2.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6534   -0.1750   -3.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7386   -1.5262   -3.8876 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3368   -2.4789   -2.9636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8418   -2.0645   -1.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7242   -0.7399   -1.4214 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.1254   -2.6398    2.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2486   -4.2489    3.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7202   -4.2145    3.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0618   -2.5756    2.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9302   -0.9686    1.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6467    2.4378   -0.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7973    4.0414   -0.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4669    3.3137   -2.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6349    5.0334   -4.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3145    7.4006   -4.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6696    6.3470   -0.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6658    2.2301   -2.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9993    0.5550   -4.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1300   -1.8329   -4.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3977   -3.5321   -3.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5075   -2.8071   -1.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  2 24  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  2  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  2  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  2  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 17 35  1  0  0  0  0
 18 19  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  2  0  0  0  0
 20 21  2  0  0  0  0
 20 37  1  0  0  0  0
 21 22  1  0  0  0  0
 21 38  1  0  0  0  0
 22 23  2  0  0  0  0
 22 39  1  0  0  0  0
 23 24  1  0  0  0  0
 23 40  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-25, 1536👍, 0💬