Molecule FYI-1003985

A

Molecule Summary:

ID: FYI-1003985
Names:
InChIKey: PBVWEAQUBPTRHW-UHFFFAOYSA-N
SMILES: Cc4ccc3cc(c2nnc(SCc1cccc(F)c1)o2)ccc3n4

Received at FYIcenter.com on: 2023-08-08

Molecule ID: FYI-1003985 Edit

Molecule Structure InChIKey: PBVWEAQUBPTRHW-UHFFFAOYSA-N

Molecule Structure SMILES String: Cc4ccc3cc(c2nnc(SCc1cccc(F)c1)o2)ccc3n4

Download SDF Download SVG Structure in 2D SDF:

FYI-1003985
FYIcenter.com

 25 28  0  0  0  0  0  0  0  0999 V2000
    8.8967   13.4109    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8967   12.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6843   11.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6843    9.9109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4719    9.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2594    9.9109    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0470    9.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7681    9.7803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8312    8.7399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5312    7.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9007    7.8186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    6.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5695    6.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2535    2.4116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0765    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5069    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4688    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0381    2.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    3.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    5.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8967    9.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1091    9.9109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1091   11.3109    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  1  0  0  0  0
  6  5  1  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  9  2  0  0  0  0
 11 10  1  0  0  0  0
 11  7  1  0  0  0  0
 12 10  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
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 17  1  0  0  0  0
 20 19  2  0  0  0  0
 21 15  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 22 12  1  0  0  0  0
 23  4  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 25  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003985-3D
FYIcenter.com

 39 42  0  0  0  0  0  0  0  0999 V2000
   -3.2254   -1.4407    0.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8668   -0.8092    0.7701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5895    0.1903    1.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3073    0.7302    1.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6692    0.2593    0.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9857    0.7655    0.8338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9590    0.2837   -0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3149    0.8223    0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8151    1.6837    0.8661 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1384    1.8468    0.5337 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3687    1.0883   -0.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9523    0.9393   -1.2148 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.6002    0.6425   -2.9644 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8861    0.5572   -3.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4659    1.7065   -4.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6805    1.6324   -5.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3334    0.4084   -5.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7655   -0.7295   -4.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3935   -1.9067   -4.7143 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5578   -0.6671   -3.9013 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2443    0.4053   -0.9230 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5806   -0.7139   -0.9599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2681   -1.2153   -0.9552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3014   -0.7511   -0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9392   -1.2742   -0.1035 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9203   -0.9878    1.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1497   -2.5084    0.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6451   -1.3215   -0.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3491    0.5462    2.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0768    1.5125    2.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2555    1.5425    1.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9727    1.4471   -3.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0371   -0.2906   -3.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9817    2.6760   -4.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1214    2.5301   -5.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2781    0.3358   -5.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1601   -1.5792   -3.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2937   -1.1267   -1.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9927   -1.9988   -1.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  2  3  1  0  0  0  0
  2 25  2  0  0  0  0
  3  4  2  0  0  0  0
  3 29  1  0  0  0  0
  4  5  1  0  0  0  0
  4 30  1  0  0  0  0
  5  6  1  0  0  0  0
  5 24  2  0  0  0  0
  6  7  2  0  0  0  0
  6 31  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 21  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  2  0  0  0  0
 15 16  2  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 35  1  0  0  0  0
 17 18  2  0  0  0  0
 17 36  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 37  1  0  0  0  0
 22 23  2  0  0  0  0
 22 38  1  0  0  0  0
 23 24  1  0  0  0  0
 23 39  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-05, 3299👍, 0💬