Molecule FYI-1006146

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A

Molecule Summary:

ID: FYI-1006146
Names:
InChIKey: VUIWMLFPQJFBLX-VIZOYTHASA-N
SMILES: O=C(N/N=C/c2ccc1COB(O)c1c2)c3cccs3

Received at FYIcenter.com on: 2023-11-28

Molecule ID: FYI-1006146 Edit

Molecule Structure InChIKey: VUIWMLFPQJFBLX-VIZOYTHASA-N

Molecule Structure SMILES String: O=C(N/N=C/c2ccc1COB(O)c1c2)c3cccs3

Download SDF Download SVG Structure in 2D SDF:

FYI-1006146
FYIcenter.com

 20 22  0  0  0  0  0  0  0  0999 V2000
    8.2779    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6094    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4323    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6094    2.5326    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   10.0420    3.8641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    8.3923    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    8.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    6.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  2  9  1  0  0  0  0
  1  7  1  0  0  0  0
  9 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006146-3D
FYIcenter.com

 31 33  0  0  0  0  0  0  0  0999 V2000
    1.6569    0.6658   -1.7593 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6642    0.3880   -1.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1417   -0.8838   -1.1281 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5057   -1.8818   -1.8381 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9563   -3.0890   -1.8210 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3017   -4.1927   -2.5585 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8679   -5.4864   -2.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2869   -6.5715   -3.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1390   -6.3506   -3.9007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3612   -7.3646   -4.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7431   -6.7100   -5.3057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6150   -5.3007   -4.8917 B   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5568   -4.2521   -5.2775 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5926   -5.1095   -3.9925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1376   -3.9994   -3.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3474    1.4497   -0.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9383    2.7757   -0.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7749    3.5553    0.5674 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437    2.8515    1.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7490    1.2594    0.5755 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9889   -1.1080   -0.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8475   -3.3198   -1.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7588   -5.6551   -1.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7206   -7.5606   -3.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0109   -8.1552   -4.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0168   -7.8117   -5.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0581   -4.6264   -6.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6725   -3.0259   -3.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0606    3.1724   -0.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6047    4.6067    0.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6059    3.2601    1.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  2  0  0  0  0
  7  8  2  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  2  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 17 29  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
 19 31  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-12-08, 267👍, 0💬