Molecule FYI-1003929

A

Molecule Summary:

ID: FYI-1003929
Names:
InChIKey: CPLCPHNCKATSAL-PGGSIGJZSA-M
SMILES: C[Sn]2(C)(C)Oc1ccc(Br)cc1C=[N+]2Nc3ccccc3

Received at FYIcenter.com on: 2023-08-05

Molecule ID: FYI-1003929 Edit

Molecule Structure InChIKey: CPLCPHNCKATSAL-PGGSIGJZSA-M

Molecule Structure SMILES String: C[Sn]2(C)(C)Oc1ccc(Br)cc1C=[N+]2Nc3ccccc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1003929
FYIcenter.com

 21 23  0  0  0  0  0  0  0  0999 V2000
    7.2747    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    6.3000    0.0000 Sn  0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    5.6000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6374    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.1000    0.0000 C   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  2  0  0  0  0
  6  5  1  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  7  1  0  0  0  0
 11  5  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 13  7  1  0  0  0  0
 14 13  1  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 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 20 15  1  0  0  0  0
 21 11  2  0  0  0  0
 21  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003929-3D
FYIcenter.com

 40 42  0  0  0  0  0  0  0  0999 V2000
    0.9586    0.1125   -0.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0196    0.1247    0.1623 Sn  0  0  0  0  0  0  0  0  0  0  0  0
    2.7371   -0.7631    2.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3745    1.0951   -1.7375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9731   -1.7250   -0.3781 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8679   -2.6122    0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5306   -3.9525   -0.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2811   -4.9663    0.4843 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3968   -4.6496    1.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3388   -6.0486    2.1493 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.8003   -3.3172    1.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0633   -2.2605    0.8200 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5644   -0.8531    1.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8722    0.2405    0.9302 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.3198    1.4963    1.3118 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6843    1.8765    1.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6615    1.3336    0.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9935    1.7453    0.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3603    2.6946    1.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3927    3.2555    2.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0574    2.8627    2.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8157   -0.1980   -1.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5227    1.1159   -0.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4436   -0.6197    0.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9733   -1.5662    2.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3522    0.0314    2.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150   -1.1958    2.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5488    0.9448   -2.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3029    0.6760   -2.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5234    2.1822   -1.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6431   -4.2080   -0.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9642   -5.9952    0.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6712   -3.1053    2.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5351   -0.7826    1.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6104    2.2019    1.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3914    0.6092   -0.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7375    1.3267   -0.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3946    3.0066    1.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6729    3.9962    3.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3144    3.3039    2.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 14  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4 28  1  0  0  0  0
  4 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  2  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  2  0  0  0  0
 17 18  2  0  0  0  0
 17 36  1  0  0  0  0
 18 19  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  2  0  0  0  0
 19 38  1  0  0  0  0
 20 21  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
M  END
$$$$

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2023-08-09, 1886👍, 0💬