Molecule FYI-1004876

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A

Molecule Summary:

ID: FYI-1004876
Names:
InChIKey: CGPHGVXWAMHOGG-UHFFFAOYSA-N
SMILES: O=s2sc(c1ccccc1)nn2c3cc(F)cc(F)c3

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

Molecule ID: FYI-1004876 Edit

Molecule Structure InChIKey: CGPHGVXWAMHOGG-UHFFFAOYSA-N

Molecule Structure SMILES String: O=s2sc(c1ccccc1)nn2c3cc(F)cc(F)c3

Download SDF Download SVG Structure in 2D SDF:

FYI-1004876
FYIcenter.com

 20 22  0  0  0  0  0  0  0  0999 V2000
    8.8176    6.5292    0.0000 F   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
    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
   10.0300    3.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2424    2.3292    0.0000 F   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
    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  6  1  0  0  0  0
  8  6  2  0  0  0  0
  8  2  1  0  0  0  0
  9  4  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-1004876-3D
FYIcenter.com

 28 30  0     1  0  0  0  0  0999 V2000
   -0.4295    2.4695    0.2455 S   0  0  1  0  0  0  0  0  0  0  0  0
    1.5749    2.4362   -0.0182 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4093    0.8907    0.0997 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1710   -3.2804   -0.0536 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8676    3.1223   -1.0313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6018    0.7786    0.1699 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5391    0.0183    0.1543 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8565    0.1077    0.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501    0.6881    0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9669    0.0045    0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9002   -1.2851    0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0421    0.8425    0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0754   -1.2675   -0.5318 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0962    0.6350    0.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2711    0.1846    0.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1293   -1.9429    0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3146   -1.2080    0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3135   -1.9090   -0.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3342   -0.0064    0.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4429   -1.2785   -0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9995   -1.8924    0.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0662    1.9258    0.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2089   -1.7737   -0.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0495    1.6148    1.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2714   -1.7201   -0.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3985   -2.8990   -1.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2130    0.4819    0.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4066   -1.7782   -0.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 21  1  0  0  0  0
 12 15  2  0  0  0  0
 12 22  1  0  0  0  0
 13 18  1  0  0  0  0
 13 23  1  0  0  0  0
 14 19  2  0  0  0  0
 14 24  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 17 25  1  0  0  0  0
 18 20  2  0  0  0  0
 18 26  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  0  0  0  0
 20 28  1  0  0  0  0
M  END
$$$$

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2023-10-15, 2186👍, 0💬