Molecule FYI-1005294

A

Molecule Summary:

ID: FYI-1005294
Names:
InChIKey: WUMMDCKMVRAKID-UHFFFAOYSA-N
SMILES: CS(=O)(=O)c3ccc(Oc2cc(C#N)cc(c1ccc(Cl)nc1)c2)c4c3C(O)C(F)C4F

Received at FYIcenter.com on: 2023-10-22

Molecule ID: FYI-1005294 Edit

Molecule Structure InChIKey: WUMMDCKMVRAKID-UHFFFAOYSA-N

Molecule Structure SMILES String: CS(=O)(=O)c3ccc(Oc2cc(C#N)cc(c1ccc(Cl)nc1)c2)c4c3C(O)C(F)C4F

Download SDF Download SVG Structure in 2D SDF:

FYI-1005294
FYIcenter.com

 32 35  0  0  0  0  0  0  0  0999 V2000
   14.5494    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.0368    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1648    5.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5343    5.5457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5954    7.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2954    8.3282    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2031    6.9693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2664    8.0098    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    5.6000    0.0000 C   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    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    3.5000    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
   12.6368    1.5876    0.0000 O   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  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  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 12  5  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  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 21  1  0  0  0  0
 24 23  2  0  0  0  0
 24 18  1  0  0  0  0
 25 17  2  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  3  0  0  0  0
 29 26  2  0  0  0  0
 29 15  1  0  0  0  0
 30 13  1  0  0  0  0
 31 30  2  0  0  0  0
 31  4  1  0  0  0  0
 32  2  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005294-3D
FYIcenter.com

 47 50  0  0  1  0  0  0  0  0999 V2000
    2.7130    0.6600    1.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7749    0.0448   -0.1582 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4339   -0.0065   -0.7063 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8006    0.7996   -0.8575 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3898   -1.6259   -0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7786   -1.8111   -0.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3277   -3.0999   -0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4977   -4.2235   -0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9536   -5.5179   -0.1180 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0780   -5.8305   -0.8475 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4296   -5.2137   -2.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5958   -5.6035   -2.7034 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9970   -4.9307   -3.9078 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3296   -4.3757   -4.8637 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3840   -6.6392   -2.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0299   -7.3067   -0.9968 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8706   -8.3861   -0.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3273   -9.4707    0.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1581  -10.4303    0.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5230  -10.2878    0.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6167  -11.3869    1.4237 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.1026   -9.2937   -0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2666   -8.3752   -0.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8569   -6.8794   -0.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1233   -4.0335   -0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5622   -2.7489   -0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0709   -2.8329    0.0608 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.6722   -2.1842    1.2649 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7583   -4.3475    0.0992 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.1770   -4.6393    1.3010 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0811   -5.1095   -0.0536 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.2141   -6.0237    0.9431 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3099    1.6760    1.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7272    0.6935    1.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    0.0294    2.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4511   -0.9556   -0.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4097   -3.2036   -0.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2820   -6.9293   -2.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2510   -9.5819    0.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7432  -11.2554    1.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7886   -7.5810   -1.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5415   -7.3460    0.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6006   -2.3710   -0.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4447   -2.8937    1.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0538   -4.6316   -0.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1157   -5.6400   -1.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  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 26  2  0  0  0  0
  6  7  2  0  0  0  0
  6 36  1  0  0  0  0
  7  8  1  0  0  0  0
  7 37  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  2  0  0  0  0
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 13 14  3  0  0  0  0
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 17 18  1  0  0  0  0
 17 23  2  0  0  0  0
 18 19  2  0  0  0  0
 18 40  1  0  0  0  0
 19 20  1  0  0  0  0
 19 41  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
 25 26  1  0  0  0  0
 25 31  1  0  0  0  0
 26 27  1  0  0  0  0
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 27 29  1  0  0  0  0
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 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 46  1  0  0  0  0
 31 32  1  0  0  0  0
 31 47  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-11-02, 752👍, 0💬