Molecule FYI-1010726

A

Molecule Summary:

ID: FYI-1010726
Names:
InChIKey: NEFLDKDZSHCULR-LISRRRQHSA-L
SMILES: Cc1ccccc1[N+]3=Cc2cc(Cl)cc(Cl)c2O[Zn]35([OH2+])([OH2+])Oc4c(Cl)cc(Cl)cc4C=[N+]5c6ccccc6C

Received at FYIcenter.com on: 2024-07-07

Molecule ID: FYI-1010726 Edit

Molecule Structure InChIKey: NEFLDKDZSHCULR-LISRRRQHSA-L

Molecule Structure SMILES String: Cc1ccccc1[N+]3=Cc2cc(Cl)cc(Cl)c2O[Zn]35([OH2+])([OH2+])Oc4c(Cl)cc(Cl)cc4C=[N+]5c6ccccc6C

Download SDF Download SVG Structure in 2D SDF:

FYI-1010726
FYIcenter.com

 39 44  0  0  0  0  0  0  0  0999 V2000
    4.7340    8.8829    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5506    8.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3671    8.8829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1835    8.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.8829    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1835    6.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3671    6.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5506    6.8334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7340    6.1497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7340    4.7831    0.0000 Zn  0  0  0  0  0  0  0  0  0  0  0  0
    3.5506    4.0998    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6644    2.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3671    2.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1335    2.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1708    0.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5506    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6683    0.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7340    2.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3671    4.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7340    3.4165    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.3974    2.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5506    1.3666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9914    0.8824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5227    0.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1835    1.3666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0172    2.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3671    3.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9176    2.7332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0009    5.0557    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    3.6343    6.1557    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    5.9176    5.4664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1011    4.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1011    3.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2846    2.7332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4680    3.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6517    2.7332    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.4680    4.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2846    5.4664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2846    6.8330    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  8  2  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 13  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 12  1  0  0  0  0
 19 11  2  0  0  0  0
 19  7  1  0  0  0  0
 20 10  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 22  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
 27 21  1  0  0  0  0
 28 20  2  0  0  0  0
 29 10  1  0  0  0  0
 30 10  1  0  0  0  0
 31 10  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  2  0  0  0  0
 33 28  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  2  0  0  0  0
 36 35  1  0  0  0  0
 37 35  1  0  0  0  0
 38 37  2  0  0  0  0
 38 32  1  0  0  0  0
 39 38  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1010726-3D
FYIcenter.com

 63 68  0  0  0  0  0  0  0  0999 V2000
    0.7122   -1.1334   -6.9891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3225   -2.0353   -5.8758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9202   -3.3575   -6.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7293   -4.4230   -5.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1022   -4.2286   -4.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7037   -3.0139   -3.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5647   -1.6785   -4.7458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2813   -0.2739   -4.2196 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.5277    0.4076   -5.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8791    0.6029   -5.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0075    1.2876   -6.8904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2348    1.7224   -7.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3312    2.6065   -8.8388 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.3507    1.5004   -6.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2514    0.6912   -5.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6901    0.4664   -4.3810 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.0079    0.1358   -4.9544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9071   -0.7951   -3.9152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3667   -1.1885   -2.9118 Zn  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4240   -2.0794   -1.6379 O   0  3  0  0  0  0  0  0  0  0  0  0
   -3.0492   -2.7664   -3.9763 O   0  3  0  0  0  0  0  0  0  0  0  0
   -1.1726    0.7310   -1.8756 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3304    0.5187   -1.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4864    1.2605   -0.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6574    2.9913   -0.5973 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6871    0.5417   -0.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8419   -0.8826   -0.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1129   -1.8981    0.5312 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9901   -1.4904   -0.9541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9133   -0.7548   -1.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3366   -1.2806   -2.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7853   -1.5923   -1.8818 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.0360   -2.4128   -0.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4191   -1.9887    0.6696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5177   -2.6569    1.9009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2908   -3.7724    2.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9617   -4.2544    0.9430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8804   -3.6625   -0.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7386   -4.5644   -1.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4294   -1.6310   -7.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2412   -0.2524   -6.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1848   -0.9128   -7.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5874   -3.6059   -6.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1743   -5.4076   -5.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3024   -5.0652   -3.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2404   -3.1745   -3.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7619    0.5629   -5.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1315    1.5075   -7.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2888    1.9454   -6.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3657   -2.0600   -1.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4488   -1.4339   -0.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2090   -2.6963   -4.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4102   -3.6319   -3.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5444    0.9986    0.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0894   -2.5634   -1.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6597   -0.7632   -3.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1829   -1.1145    0.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0022   -2.2835    2.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3747   -4.2875    2.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5630   -5.1357    1.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2535   -5.3997   -0.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1402   -5.0526   -2.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6817   -4.1898   -1.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  3 43  1  0  0  0  0
  4  5  1  0  0  0  0
  4 44  1  0  0  0  0
  5  6  2  0  0  0  0
  5 45  1  0  0  0  0
  6  7  1  0  0  0  0
  6 46  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 47  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  2  0  0  0  0
 11 12  2  0  0  0  0
 11 48  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 49  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 32  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 30  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 54  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 55  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 56  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 38  2  0  0  0  0
 34 35  2  0  0  0  0
 34 57  1  0  0  0  0
 35 36  1  0  0  0  0
 35 58  1  0  0  0  0
 36 37  2  0  0  0  0
 36 59  1  0  0  0  0
 37 38  1  0  0  0  0
 37 60  1  0  0  0  0
 38 39  1  0  0  0  0
 39 61  1  0  0  0  0
 39 62  1  0  0  0  0
 39 63  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-07-25, 775👍, 0💬