Molecule FYI-1002564

A

Molecule Summary:

ID: FYI-1002564
Names:
InChIKey: CDXLULCMSSAGBY-UHFFFAOYSA-N
SMILES: O=C(NCc1ccc(F)cc1)c2ccccc2NC(=O)c3cccs3

Received at FYIcenter.com on: 2023-04-10

Molecule ID: FYI-1002564 Edit

Molecule Structure InChIKey: CDXLULCMSSAGBY-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(NCc1ccc(F)cc1)c2ccccc2NC(=O)c3cccs3

Download SDF Download SVG Structure in 2D SDF:

FYI-1002564
FYIcenter.com

 25 27  0  0  0  0  0  0  0  0999 V2000
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0446    7.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6119    8.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2119    8.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7793    7.1229    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  6  1  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16 11  1  0  0  0  0
 17 14  1  0  0  0  0
 18  4  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 19  1  0  0  0  0
 22 21  2  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
 25 21  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002564-3D
FYIcenter.com

 40 42  0     0  0  0  0  0  0999 V2000
    1.1238    3.9494    0.7687 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1006   -0.2807    0.2220 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2343   -1.9792   -1.7844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7674    3.1927    0.4447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8190   -2.4398    0.4499 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2776    0.9771   -0.0830 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6740   -1.0087   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3429   -3.2725    0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5252    0.3572    0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6138   -2.4732    0.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5392   -1.8411   -0.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9291   -1.6054   -0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6315    1.1261    0.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0911   -1.9468   -0.9620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2999   -2.2677    1.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0353   -0.8363    0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8866    0.5294    0.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9522    2.3317    0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2719   -1.2043   -0.9654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4806   -1.5250    1.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4585    2.6773   -0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9667   -0.9932    0.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3059    2.0893   -0.9940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5880    2.7084   -0.9388 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6277    3.7351   -0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3613   -4.0222    1.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2314   -3.8187   -0.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1089   -2.2687    1.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0584   -2.6687   -0.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6149    2.1855    0.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5116    0.3595   -0.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5616   -2.1054   -1.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9293   -2.6754    2.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0125   -1.3008    0.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7491    1.1267    0.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6503   -0.7896   -1.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0214   -1.3600    2.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0607    1.2696   -1.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4374    2.4165   -1.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4680    4.3698    0.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 25  1  0  0  0  0
  2 22  1  0  0  0  0
  3 11  2  0  0  0  0
  4 18  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 28  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  6 31  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  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 13  2  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 29  1  0  0  0  0
 13 17  1  0  0  0  0
 13 30  1  0  0  0  0
 14 19  1  0  0  0  0
 14 32  1  0  0  0  0
 15 20  2  0  0  0  0
 15 33  1  0  0  0  0
 16 17  2  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 19 36  1  0  0  0  0
 20 22  1  0  0  0  0
 20 37  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 38  1  0  0  0  0
 24 25  2  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-13, 412👍, 0💬