Molecule Editor

Molecule ID: FYI-1002667 Edit

Molecule Structure InChIKey: RECIVOUICZSKJD-VBPHADAZSA-L

Molecule Structure SMILES String: Cc4ccc3O[Fe](Cl)(c1ccc(C(C)C)cc1)/[N+](=N/c2ccc(S(=O)(=O)O)cc2)c3c4

Download SDF Download SVG Structure in 2D SDF:

FYI-1002667
FYIcenter.com

 31 34  0  0  0  0  0  0  0  0999 V2000
    5.3069    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3535    0.9423    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    5.0387    1.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6818    2.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5036    3.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4092    2.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0944    2.9611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8742    4.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6295    1.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9443    0.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7310    0.6495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4352    1.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8127    2.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2479    3.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3055    4.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7408    5.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9280    4.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4928    2.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2063    2.3429    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.0549    3.1319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9866    4.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7670    5.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7670    6.5679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9866    7.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9866    8.6803    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5783    8.6803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9866   10.0886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3949    8.6803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2063    6.5679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2063    5.1596    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  1  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 11 10  2  0  0  0  0
 11  3  1  0  0  0  0
 12  2  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 16  1  0  0  0  0
 19 18  2  0  0  0  0
 19 13  1  0  0  0  0
 20 19  1  0  0  0  0
 20  2  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 28 26  1  0  0  0  0
 29 26  2  0  0  0  0
 30 25  1  0  0  0  0
 31 30  2  0  0  0  0
 31 22  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002667-3D
FYIcenter.com

 53 56  0  0  0  0  0  0  0  0999 V2000
    0.8305    0.0234    0.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3198    0.1443    0.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8917    1.3844   -0.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2583    1.4873   -0.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0508    0.3546   -0.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3574    0.4965   -0.2853 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3683   -1.0226   -0.0380 Fe  0  0  3  0  0  0  0  0  0  0  0  0
    7.3272   -1.7014   -2.2170 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.8203   -2.3705    0.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6598   -1.7926    1.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8953   -2.3375    1.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3331   -3.4757    0.9688 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7732   -3.9077    1.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8922   -5.3384    1.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5413   -3.7086   -0.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4496   -4.1189    0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1811   -3.5625   -0.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5798   -1.9601    0.1663 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.4924   -3.2075    0.3567 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3199   -4.0177    0.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1371   -3.8963   -0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9571   -4.5173    0.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9730   -5.3376    1.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4373   -5.9433    2.1067 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7569   -5.9019    1.1415 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4951   -7.4322    2.4753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1082   -5.1547    3.5379 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1861   -5.6103    2.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3523   -4.9522    1.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5455   -0.9226    0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1395   -0.9930    0.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3318    1.0073    0.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5441   -0.3943    1.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4737   -0.6525   -0.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    2.2729   -0.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7160    2.4482   -0.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3631   -0.8610    1.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5369   -1.8191    2.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2659   -3.2479    1.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4493   -6.0547    0.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3758   -5.4274    2.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9654   -5.5901    1.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1315   -4.3494   -0.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6171   -3.9457   -0.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4671   -2.6453   -0.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7703   -4.9969   -0.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5550   -4.0099   -0.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0905   -3.2306   -1.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0232   -4.3063   -0.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2822   -4.2154    3.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2189   -6.2753    2.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690   -5.1227    2.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6070   -1.8526    0.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  2  3  1  0  0  0  0
  2 31  2  0  0  0  0
  3  4  2  0  0  0  0
  3 35  1  0  0  0  0
  4  5  1  0  0  0  0
  4 36  1  0  0  0  0
  5  6  1  0  0  0  0
  5 30  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  2  0  0  0  0
 10 11  2  0  0  0  0
 10 37  1  0  0  0  0
 11 12  1  0  0  0  0
 11 38  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 17  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 19  2  0  0  0  0
 18 30  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 29  2  0  0  0  0
 21 22  2  0  0  0  0
 21 48  1  0  0  0  0
 22 23  1  0  0  0  0
 22 49  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  2  0  0  0  0
 24 25  2  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 27 50  1  0  0  0  0
 28 29  1  0  0  0  0
 28 51  1  0  0  0  0
 29 52  1  0  0  0  0
 30 31  1  0  0  0  0
 31 53  1  0  0  0  0
M  END
$$$$