Molecule FYI-1009039

A

Molecule Summary:

ID: FYI-1009039
Names:
InChIKey: CSLQALGLKKWBBK-UHFFFAOYSA-N
SMILES: O=C(Nc3cc2c(Nc1ccc(F)c(Cl)c1)ncnc2cc3OCCCN4CCOCC4)c5cc(N(=O)=O)ccc5F

Received at FYIcenter.com on: 2024-04-29

Molecule ID: FYI-1009039 Edit

Molecule Structure InChIKey: CSLQALGLKKWBBK-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(Nc3cc2c(Nc1ccc(F)c(Cl)c1)ncnc2cc3OCCCN4CCOCC4)c5cc(N(=O)=O)ccc5F

Download SDF Download SVG Structure in 2D SDF:

FYI-1009039
FYIcenter.com

 42 46  0  0  0  0  0  0  0  0999 V2000
    4.8499    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    2.1000    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    4.2000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   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
    8.4871    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    9.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   12.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617   14.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.5493   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   11.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996   11.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    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    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 O   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    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  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  2  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  2  0  0  0  0
 10  4  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  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  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 22  1  0  0  0  0
 25 24  1  0  0  0  0
 26 24  2  0  0  0  0
 26 19  1  0  0  0  0
 27 17  2  0  0  0  0
 28 27  1  0  0  0  0
 29 28  2  0  0  0  0
 30 29  1  0  0  0  0
 30 16  2  0  0  0  0
 31 30  1  0  0  0  0
 32 31  2  0  0  0  0
 32 14  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 41  1  0  0  0  0
 42 37  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1009039-3D
FYIcenter.com

 67 71  0     0  0  0  0  0  0999 V2000
   -8.4704    0.4190   -2.0148 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7487    0.2275   -1.9551 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8394    2.7475   -0.2174 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7750   -0.7581   -0.0154 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3686   -3.0005   -0.6143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2981    1.7738    0.0378 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6399    5.6903    0.4277 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.6924    5.4955    1.4223 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3719   -2.1661    0.5716 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8289   -0.2570   -0.3263 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1952   -4.0572    0.2549 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1607   -0.0589    0.7125 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8064   -2.3211    0.6987 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5741    5.0630    0.6410 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.9158   -2.2851    0.6085 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8468   -1.9984   -0.8090 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8243   -1.0395    1.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4924   -3.7125    0.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3669   -1.8645   -0.8209 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3450   -0.9282    1.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9781   -3.8721    0.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1001   -2.5683   -0.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -1.2137   -0.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9197   -3.5131   -0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4958   -1.7632    0.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2274   -3.1342    0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4760   -0.8071    0.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8135   -1.4234    0.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7179    1.1344   -0.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4319   -3.6006    0.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9730    1.8942   -0.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3483    0.6506    0.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1828    3.1100    0.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9397    1.3944   -1.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2192    0.2338   -0.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6576    1.7721    1.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3593    3.8258   -0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1162    2.1101   -1.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3259    3.3260   -0.8941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3994    0.9384   -0.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8378    2.4767    1.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7088    2.0598   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4565   -1.5596   -0.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5435   -2.0605    1.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4037   -1.1005   -1.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5752   -2.8570   -1.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5266   -1.1878    2.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3727   -0.1034    1.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8273   -3.9815   -0.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538   -4.4189    0.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7167   -1.6789   -1.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8568   -2.7785   -0.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6785   -0.0536    1.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8340   -1.8101    1.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6230   -3.6619    1.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7141   -4.9058    0.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6943   -4.5710   -0.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7419    0.2319    0.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7412   -0.6399   -0.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5046    0.4479    1.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2071   -4.3490    0.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4219    3.4827    0.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9808   -0.6308   -1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9885    2.1077    2.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8689    1.7192   -2.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2547    3.8555   -1.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0790    3.3498    1.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 40  1  0  0  0  0
  2 34  1  0  0  0  0
  3 42  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 29  2  0  0  0  0
  7 14  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 23  1  0  0  0  0
 10 29  1  0  0  0  0
 10 59  1  0  0  0  0
 11 26  1  0  0  0  0
 11 30  2  0  0  0  0
 12 28  1  0  0  0  0
 12 32  1  0  0  0  0
 12 60  1  0  0  0  0
 13 28  2  0  0  0  0
 13 30  1  0  0  0  0
 14 37  1  0  0  0  0
 15 18  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 19  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 20  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 21  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 27  1  0  0  0  0
 24 26  2  0  0  0  0
 24 57  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 27 58  1  0  0  0  0
 29 31  1  0  0  0  0
 30 61  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  2  0  0  0  0
 32 35  2  0  0  0  0
 32 36  1  0  0  0  0
 33 37  2  0  0  0  0
 33 62  1  0  0  0  0
 34 38  1  0  0  0  0
 35 40  1  0  0  0  0
 35 63  1  0  0  0  0
 36 41  2  0  0  0  0
 36 64  1  0  0  0  0
 37 39  1  0  0  0  0
 38 39  2  0  0  0  0
 38 65  1  0  0  0  0
 39 66  1  0  0  0  0
 40 42  2  0  0  0  0
 41 42  1  0  0  0  0
 41 67  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-05-05, 1939👍, 0💬