Molecule FYI-1007989

A

Molecule Summary:

ID: FYI-1007989
Names:
InChIKey: QJOMLSAMCPYXFS-BXIZKEFBSA-J
SMILES: CC(=O)NS(=O)(=O)c6ccc([N+]2=Cc1cc(I)cc(I)c1O[Zn]24(O)(O)Oc3c(I)cc(I)cc3C=[N+]4c5ccc(S(=O)(=O)NC(C)=O)cc5)cc6

Received at FYIcenter.com on: 2024-03-24

Molecule ID: FYI-1007989 Edit

Molecule Structure InChIKey: QJOMLSAMCPYXFS-BXIZKEFBSA-J

Molecule Structure SMILES String: CC(=O)NS(=O)(=O)c6ccc([N+]2=Cc1cc(I)cc(I)c1O[Zn]24(O)(O)Oc3c(I)cc(I)cc3C=[N+]4c5ccc(S(=O)(=O)NC(C)=O)cc5)cc6

Download SDF Download SVG Structure in 2D SDF:

FYI-1007989
FYIcenter.com

 51 56  0  0  0  0  0  0  0  0999 V2000
   13.2246    4.3962    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   11.8975    3.4345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7092    4.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5180    3.4345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3283    4.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3283    5.4952    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.1385    6.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1385    7.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8160    8.3887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7590    7.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5693    8.2428    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3796    7.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1897    8.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1897    9.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2562    9.4325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8824    9.4325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7590    6.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9487    5.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5180    2.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7077    1.3738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7077    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   11.8975    2.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7226    5.4624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5180    6.1821    0.0000 Zn  0  0  0  0  0  0  0  0  0  0  0  0
   10.5153    4.7701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2698    5.8999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7077    6.8690    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.8975    6.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8975    4.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2471    3.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2769    4.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4667    4.1214    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.6565    4.8083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8462    4.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8462    2.7476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0359    4.8083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7798    2.9317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1536    2.9317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2769    6.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0872    6.8690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7077    8.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5180    8.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5180   10.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3283   10.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1385   10.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1385    8.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0943    7.9801    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    8.3283   12.3642    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    8.3283    8.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3283    6.8690    0.0000 O   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  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  2  0  0  0  0
 16 11  2  0  0  0  0
 17 11  2  0  0  0  0
 18 10  1  0  0  0  0
 19 18  2  0  0  0  0
 19  7  1  0  0  0  0
 20  4  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 21  2  0  0  0  0
 23  2  1  0  0  0  0
 24  3  1  0  0  0  0
 25 24  1  0  0  0  0
 25  6  1  0  0  0  0
 26 25  1  0  0  0  0
 27 25  1  0  0  0  0
 28 25  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  2  0  0  0  0
 31 30  1  0  0  0  0
 32 31  2  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37 35  2  0  0  0  0
 38 33  2  0  0  0  0
 39 33  2  0  0  0  0
 40 32  1  0  0  0  0
 41 40  2  0  0  0  0
 41 29  1  0  0  0  0
 42 28  2  0  0  0  0
 43 42  1  0  0  0  0
 44 43  1  0  0  0  0
 45 44  2  0  0  0  0
 46 45  1  0  0  0  0
 47 46  2  0  0  0  0
 48 47  1  0  0  0  0
 49 45  1  0  0  0  0
 50 43  2  0  0  0  0
 50 47  1  0  0  0  0
 51 50  1  0  0  0  0
 51 25  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007989-3D
FYIcenter.com

 75 80  0  0  0  0  0  0  0  0999 V2000
    6.2211    0.8284   -3.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5804    0.2646   -2.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7419    0.0618   -1.9880 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6280    0.0058   -1.3004 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0525   -0.6271    0.2832 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5381    0.5415    1.1474 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6264   -0.7839    0.8529 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8075   -2.3133    0.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9040   -2.9187    1.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1396   -4.3948    1.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2575   -5.3106    0.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0798   -6.8901    0.3734 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.5871   -7.4173    1.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8389   -8.2983    2.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5077   -8.7664    3.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9351   -9.7292    4.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0405  -10.4033    5.8571 I   0  0  0  0  0  0  0  0  0  0  0  0
    5.6844  -10.2442    3.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9654   -9.7146    2.7429 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0891  -10.5612    2.2969 I   0  0  0  0  0  0  0  0  0  0  0  0
    5.5208   -8.6791    1.9516 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8071   -8.0570    0.9438 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2887   -6.6698   -0.3110 Zn  0  0  0  0  0  0  0  0  0  0  0  0
    3.5441   -6.4551   -0.9776 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5400   -5.5130    1.1152 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2011   -8.1424   -1.5155 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6170   -7.9724   -1.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5785   -8.7501   -0.8973 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1459  -10.5988    0.0294 I   0  0  0  0  0  0  0  0  0  0  0  0
    9.8061   -8.1364   -0.4792 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1351   -6.8347   -0.8669 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7617   -5.7810    0.0179 I   0  0  0  0  0  0  0  0  0  0  0  0
    9.3039   -6.1527   -1.7368 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0611   -6.7069   -2.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1215   -5.8734   -2.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8833   -5.7890   -2.3562 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.9904   -5.1107   -3.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2414   -5.1358   -4.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4037   -4.4858   -5.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2923   -3.8028   -5.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2363   -2.9492   -6.1963 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7939   -3.4724   -6.1861 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0749   -1.4549   -5.8817 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7464   -3.0265   -7.8715 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8728   -2.4000   -8.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3151   -2.5185   -9.7242 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5470   -1.7377   -7.5233 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0137   -3.7748   -3.7019 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8534   -4.4192   -2.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2404   -4.4693   -0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0380   -3.1423   -0.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1532    0.9889   -4.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7209    1.8165   -3.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5666    0.1432   -4.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6317    0.1903   -1.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5270   -2.2622    1.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9442   -4.7750    1.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5226   -7.0239    1.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4957   -8.3904    3.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2741  -11.0409    4.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224   -6.8892   -0.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7179   -5.8966    2.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4536   -8.6117    0.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5411   -5.1233   -1.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5179   -5.3396   -3.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0797   -5.6687   -5.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6328   -4.5200   -6.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1903   -3.5999   -8.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6194   -3.1582  -10.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3285   -2.9711   -9.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3461   -1.5093  -10.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1510   -3.2421   -3.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5978   -4.3301   -1.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3803   -4.7916   -0.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1492   -2.7643   -0.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 52  1  0  0  0  0
  1 53  1  0  0  0  0
  1 54  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 55  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 51  2  0  0  0  0
  9 10  2  0  0  0  0
  9 56  1  0  0  0  0
 10 11  1  0  0  0  0
 10 57  1  0  0  0  0
 11 12  1  0  0  0  0
 11 50  2  0  0  0  0
 12 13  2  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 58  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  2  0  0  0  0
 15 16  2  0  0  0  0
 15 59  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 60  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 36  1  0  0  0  0
 24 61  1  0  0  0  0
 25 62  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 34  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 63  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 64  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 65  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 49  2  0  0  0  0
 38 39  2  0  0  0  0
 38 66  1  0  0  0  0
 39 40  1  0  0  0  0
 39 67  1  0  0  0  0
 40 41  1  0  0  0  0
 40 48  2  0  0  0  0
 41 42  2  0  0  0  0
 41 43  2  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 68  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 46 69  1  0  0  0  0
 46 70  1  0  0  0  0
 46 71  1  0  0  0  0
 48 49  1  0  0  0  0
 48 72  1  0  0  0  0
 49 73  1  0  0  0  0
 50 51  1  0  0  0  0
 50 74  1  0  0  0  0
 51 75  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-04-14, 132👍, 0💬