Molecule FYI-1003562

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A

Molecule Summary:

ID: FYI-1003562
Names:
InChIKey: OOXSRDOULFVLSF-UHFFFAOYSA-N
SMILES: Cc3ccc2[nH]c(SCc1ncccc1F)nc2c3

Received at FYIcenter.com on: 2023-07-03

Molecule ID: FYI-1003562 Edit

Molecule Structure InChIKey: OOXSRDOULFVLSF-UHFFFAOYSA-N

Molecule Structure SMILES String: Cc3ccc2[nH]c(SCc1ncccc1F)nc2c3

Download SDF Download SVG Structure in 2D SDF:

FYI-1003562
FYIcenter.com

 19 21  0  0  0  0  0  0  0  0999 V2000
   11.7780    4.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3780    4.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6780    5.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2780    5.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5780    4.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2085    4.1923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3411    2.2306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2780    3.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6780    3.2709    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  8  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  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 15 10  1  0  0  0  0
 16 15  1  0  0  0  0
 17  7  2  0  0  0  0
 18 17  1  0  0  0  0
 18  5  1  0  0  0  0
 19 18  2  0  0  0  0
 19  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003562-3D
FYIcenter.com

 31 33  0  0  0  0  0  0  0  0999 V2000
    0.9607   -0.0505   -0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4628   -0.0484   -0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1657   -1.2621   -0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5626   -1.3002   -0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2229   -0.0742   -0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5492    0.2506   -0.0210 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6574    1.6035   -0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2315    2.2910   -0.1079 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.3419    3.2685    1.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2212    2.4958    2.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1018    1.4766    2.9277 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0658    0.8777    4.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2096    1.2491    5.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3106    2.2812    4.9215 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3141    2.9024    3.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4563    3.9071    3.4542 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4879    2.1979    0.0017 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5729    1.1599   -0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1656    1.1759   -0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5620   -1.0706   -0.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5784    0.4535   -0.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5842    0.4569    0.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6232   -2.2066   -0.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1012   -2.2415   -0.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3304   -0.3885   -0.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6228    4.0915    1.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3381    3.7291    1.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7743    0.0644    4.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2425    0.7506    6.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6181    2.6116    5.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6392    2.1252   -0.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2 19  2  0  0  0  0
  3  4  2  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  2  0  0  0  0
  6  7  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  2  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
$$$$

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2023-09-05, 2618👍, 0💬