Molecule FYI-1004878

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A

Molecule Summary:

ID: FYI-1004878
Names:
InChIKey: SWKUOLQNEAGQEP-UHFFFAOYSA-N
SMILES: O=s2sc(c1ccccc1)nn2c3cc(Cl)ccc3Cl

Received at FYIcenter.com on: 2023-09-25

Molecule ID: FYI-1004878 Edit

Molecule Structure InChIKey: SWKUOLQNEAGQEP-UHFFFAOYSA-N

Molecule Structure SMILES String: O=s2sc(c1ccccc1)nn2c3cc(Cl)ccc3Cl

Download SDF Download SVG Structure in 2D SDF:

FYI-1004878
FYIcenter.com

 20 22  0  0  0  0  0  0  0  0999 V2000
   11.2424    2.3292    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.0300    3.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0300    4.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8176    5.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6051    4.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3927    5.1292    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.6051    3.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8176    2.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3927    2.3292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1138    2.8986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1769    1.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8769    0.6458    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2464    0.9369    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2867    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7846    2.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    3.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8228    3.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    1.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9617    0.8719    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  5  1  0  0  0  0
  8  7  2  0  0  0  0
  8  2  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 13  9  1  0  0  0  0
 14 13  2  0  0  0  0
 15 11  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
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004878-3D
FYIcenter.com

 28 30  0  0  0  0  0  0  0  0999 V2000
    0.9197   -0.1972    0.3985 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4178   -0.1156    0.3764 S   0  0  3  0  0  0  0  0  0  0  0  0
    2.6301    1.5259   -0.7218 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2574    0.6424   -2.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5845    1.4042   -3.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5243    0.8842   -4.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8777    1.6071   -5.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2875    2.8404   -5.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3306    3.3518   -4.7659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9760    2.6368   -3.6218 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4457   -0.6401   -1.9861 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0628   -1.1604   -0.7714 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2590   -2.5479   -0.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3741   -3.2236    0.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5408   -4.5723    0.7025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4516   -5.3300    1.7982 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5848   -5.3033    0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4704   -4.6747   -0.7153 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3196   -3.3140   -1.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5786   -2.6520   -2.0310 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0011   -0.0759   -4.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6200    1.2033   -6.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5690    3.4018   -6.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8585    4.3101   -4.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2111    3.0595   -2.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5180   -2.7053    0.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7201   -6.3520    0.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2980   -5.2470   -1.1299 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 12  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  2  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  2  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  2  0  0  0  0
 14 15  2  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 27  1  0  0  0  0
 18 19  1  0  0  0  0
 18 28  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
$$$$

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2023-10-15, 1872👍, 0💬