Molecule FYI-1002718

A

Molecule Summary:

ID: FYI-1002718
Names:
InChIKey: MCLGPVIEDLJTGM-GFCCVEGCSA-N
SMILES: NS(=O)(=O)c1c(F)c(F)c(SCCO)c(F)c1N[C@@H]3CCCc2ccccc23

Received at FYIcenter.com on: 2023-04-19

Molecule ID: FYI-1002718 Edit

Molecule Structure InChIKey: MCLGPVIEDLJTGM-GFCCVEGCSA-N

Molecule Structure SMILES String: NS(=O)(=O)c1c(F)c(F)c(SCCO)c(F)c1N[C@@H]3CCCc2ccccc23

Download SDF Download SVG Structure in 2D SDF:

FYI-1002718
FYIcenter.com

 28 30  0  0  1  0  0  0  0  0999 V2000
    9.6996    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.1871    7.5125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7871    5.0876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    7.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    8.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    9.1001    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.5001    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    8.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    9.1001    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    8.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    7.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    6.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.8000    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  2  2  0  0  0  0
  5  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 10  1  0  0  0  0
 16 15  1  0  0  0  0
 17 15  2  0  0  0  0
 17  5  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  1  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 27 26  1  0  0  0  0
 28 27  2  0  0  0  0
 28 19  1  0  0  0  0
 28 23  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002718-3D
FYIcenter.com

 47 49  0  0  1  0  0  0  0  0999 V2000
    1.2331    0.4195    0.0872 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8498   -0.0454    0.0296 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8190   -1.4038   -0.4596 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5400    1.0123   -0.6740 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3264    0.0293    1.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8114   -1.1247    2.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9505   -2.2729    1.6530 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2005   -1.0998    3.6609 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7058   -2.2196    4.2029 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0682    0.0570    4.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7093    0.0641    6.1080 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2091    0.4795    7.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5067    0.4842    8.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4437    1.4958    8.9259 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5582    1.2109    3.8046 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3969    2.3089    4.5594 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2540    1.2616    2.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8241    2.4138    1.7504 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7600    3.7785    2.2960 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3004    4.1075    2.6476 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4496    4.4106    1.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0233    5.5709    0.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5083    5.4649    0.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0901    6.1965   -0.6685 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4716    6.1937   -0.8590 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2915    5.4853    0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7265    4.7490    1.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3321    4.7143    1.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6580   -0.2268   -0.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1378    1.4005   -0.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4362   -0.2647    6.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8536    1.4666    6.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8819   -0.4830    8.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5833    0.6970    9.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3024    1.2268    8.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1855    2.4388    0.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3775    3.9010    3.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2784    4.9825    3.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8451    3.2787    3.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5727    4.6609    1.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3778    3.5196    0.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8336    6.5125    1.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4969    5.6286   -0.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4660    6.7735   -1.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9085    6.7499   -1.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3695    5.4934   -0.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3783    4.1806    1.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  1  0  0  0  0
 19 28  1  0  0  0  0
 19 37  1  1  0  0  0
 20 21  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 22  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 23  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  2  0  0  0  0
 24 25  2  0  0  0  0
 24 44  1  0  0  0  0
 25 26  1  0  0  0  0
 25 45  1  0  0  0  0
 26 27  2  0  0  0  0
 26 46  1  0  0  0  0
 27 28  1  0  0  0  0
 27 47  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-25, 845👍, 0💬