Molecule FYI-1005905

A

Molecule Summary:

ID: FYI-1005905
Names:
InChIKey: WYXIDCLTNIMPSC-UHFFFAOYSA-N
SMILES: CCS(=O)(=O)c3ccc(CC(=O)Nc2ccc(c1ccccc1C(F)(F)F)c(Cl)c2)cc3

Received at FYIcenter.com on: 2023-11-20

Molecule ID: FYI-1005905 Edit

Molecule Structure InChIKey: WYXIDCLTNIMPSC-UHFFFAOYSA-N

Molecule Structure SMILES String: CCS(=O)(=O)c3ccc(CC(=O)Nc2ccc(c1ccccc1C(F)(F)F)c(Cl)c2)cc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1005905
FYIcenter.com

 32 34  0  0  0  0  0  0  0  0999 V2000
    4.8499    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.7001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    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
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    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
    4.8500    4.9001    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    2.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5494    3.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.7618    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9742    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5494    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7618    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  3  8  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
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
  8  9  2  0  0  0  0
  4 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
  7 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 22 23  2  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  2  0  0  0  0
 28 32  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005905-3D
FYIcenter.com

 51 53  0     0  0  0  0  0  0999 V2000
   -4.3560    1.1859   -2.4617 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2867   -1.1119   -0.1148 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7875   -3.4566   -0.4877 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7525   -1.8726   -1.5588 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2038   -2.3313    0.4887 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6197   -1.4727   -1.4862 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3083   -0.5386    0.7499 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2795    1.6994    1.6269 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2590    2.0250   -0.4678 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9232   -0.0219   -0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7439    1.7195   -0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6679   -2.5827    0.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5677    2.6604   -0.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0433   -0.0210   -1.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7135    0.8480    0.9384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9537    0.8497   -1.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6238    1.7186    0.9261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6377    0.6155    0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9761    0.1172    0.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0403    1.5551   -0.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3144    2.0709    0.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2963   -1.2232    0.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7353   -3.6493    0.7707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2580    1.1196   -1.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7186    0.5812    1.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9592    1.5894   -1.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4199    1.0511    0.9708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9512    1.0022    0.8241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5917   -1.6788    0.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2773   -2.2006   -0.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2467    0.5466    1.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5669   -0.7938    0.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3862    2.9967   -1.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3354   -4.5432    1.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5931   -3.2983    1.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1008   -3.9382   -0.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4485    2.3719   -1.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6603    1.9829   -2.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7669    0.9912    1.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7202    2.0508    0.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8661   -2.7178    0.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0061    1.2355    1.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5757   -1.1483    1.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3 30  1  0  0  0  0
  4 30  1  0  0  0  0
  5 30  1  0  0  0  0
  8 21  2  0  0  0  0
  9 20  1  0  0  0  0
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  9 45  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 21  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  1  0  0  0  0
 14 37  1  0  0  0  0
 15 17  2  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 19  1  0  0  0  0
 18 24  2  0  0  0  0
 18 25  1  0  0  0  0
 19 22  1  0  0  0  0
 19 28  2  0  0  0  0
 20 26  2  0  0  0  0
 20 27  1  0  0  0  0
 22 29  2  0  0  0  0
 22 30  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 25 44  1  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
 28 31  1  0  0  0  0
 28 48  1  0  0  0  0
 29 32  1  0  0  0  0
 29 49  1  0  0  0  0
 31 32  2  0  0  0  0
 31 50  1  0  0  0  0
 32 51  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-11-25, 298👍, 0💬