Molecule FYI-1009263

A

Molecule Summary:

ID: FYI-1009263
Names:
InChIKey: QPLBXGOLICXSIC-UHFFFAOYSA-N
SMILES: O=S(=O)(Nc1ccc(F)cc1)c3ccc2CCCCc2c3

Received at FYIcenter.com on: 2024-05-04

Molecule ID: FYI-1009263 Edit

Molecule Structure InChIKey: QPLBXGOLICXSIC-UHFFFAOYSA-N

Molecule Structure SMILES String: O=S(=O)(Nc1ccc(F)cc1)c3ccc2CCCCc2c3

Download SDF Download SVG Structure in 2D SDF:

FYI-1009263
FYIcenter.com

 21 23  0  0  0  0  0  0  0  0999 V2000
    6.7622    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    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 C   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
    3.6374    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  2  0  0  0  0
 11  5  1  0  0  0  0
 12  2  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 19 14  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 21 12  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1009263-3D
FYIcenter.com

 37 39  0     0  0  0  0  0  0999 V2000
    1.3336    2.4584    0.4642 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0744   -3.9705   -0.0946 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2796    3.8257   -0.0380 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6079    2.2231    1.8765 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4387    1.5600   -0.4987 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3605   -2.0656    0.7543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4548   -1.1713    0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2615   -1.2215    1.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8931   -0.2756   -0.9166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8114   -0.0707    0.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6003    0.4007   -0.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6053    0.5788    0.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1731    1.6659    0.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1489    1.4887   -1.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9435    2.1192   -0.9896 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3418    0.0880   -0.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5410   -0.4845    0.8374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0577   -0.6254   -1.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4495   -1.8727    0.9387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9660   -2.0136   -1.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1620   -2.6372   -0.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9363   -2.6822   -0.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7804   -2.7515    1.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8788   -0.5547    0.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2713   -1.7814   -0.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6291   -0.8099    2.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4084   -1.8714    1.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7072   -0.8793   -1.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6464    0.4783   -1.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0305    0.2311    1.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7372    1.8498   -2.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6219    2.9569   -1.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5939    1.9029   -1.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8038    0.0850    1.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9026   -0.1423   -2.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6098   -2.3594    1.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7412   -2.6090   -2.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  1 13  1  0  0  0  0
  2 21  1  0  0  0  0
  5 16  1  0  0  0  0
  5 33  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
 12 30  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 34  1  0  0  0  0
 18 20  2  0  0  0  0
 18 35  1  0  0  0  0
 19 21  2  0  0  0  0
 19 36  1  0  0  0  0
 20 21  1  0  0  0  0
 20 37  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-05-16, 1305👍, 0💬