Molecule FYI-1006311

A

Molecule Summary:

ID: FYI-1006311
Names:
InChIKey: PWBHUSLMHZLGRN-UHFFFAOYSA-N
SMILES: O=C4CCC(N3Cc2cc(CNC(=O)C(F)(F)c1ccc(Cl)cc1)ccc2C3=O)C(=O)N4

Received at FYIcenter.com on: 2023-12-08

Molecule ID: FYI-1006311 Edit

Molecule Structure InChIKey: PWBHUSLMHZLGRN-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C4CCC(N3Cc2cc(CNC(=O)C(F)(F)c1ccc(Cl)cc1)ccc2C3=O)C(=O)N4

Download SDF Download SVG Structure in 2D SDF:

FYI-1006311
FYIcenter.com

 32 35  0  0  0  0  0  0  0  0999 V2000
    5.5497    4.0124    0.0000 F   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
    4.1497    4.0124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 N   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
    9.6995    2.8000    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
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1648    5.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5342    4.8457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5954    6.4157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2030    6.2694    0.0000 C   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
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2954    7.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6954    7.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3954    8.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6954   10.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3954   11.2655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2954   10.0530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5954    8.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1953    8.8406    0.0000 O   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
    0.0000    0.0000    0.0000 Cl  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
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 16 11  1  0  0  0  0
 17 16  2  0  0  0  0
 17  8  1  0  0  0  0
 18 14  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 21  1  0  0  0  0
 24 23  1  0  0  0  0
 24 18  1  0  0  0  0
 25 24  2  0  0  0  0
 26  2  1  0  0  0  0
 27 26  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
 31 29  1  0  0  0  0
 32 31  2  0  0  0  0
 32 26  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006311-3D
FYIcenter.com

 50 53  0     1  0  0  0  0  0999 V2000
    2.1741    4.8245   -1.2796 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0836   -0.0859    2.1402 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2410   -0.1818    0.3202 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9184   -1.5237   -2.6181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2442    1.9417   -0.4345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4616    1.9849    1.4132 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4421   -1.9062   -0.7328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1088   -0.7772   -0.3840 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3419    1.9184    0.5102 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2293   -1.7460    1.2446 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4146   -0.1731   -0.3783 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2792   -0.8061    0.8147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3214   -0.8307    0.6496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0594   -1.5119    0.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1942   -1.8478   -1.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5050   -1.3797   -1.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6736   -0.1413    0.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2427    1.3081   -0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0932   -1.8392    1.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5406    1.3385    0.9145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2093   -2.5104   -1.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1068   -2.5107    0.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9563   -2.8432   -1.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3661   -2.8802    1.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2007   -1.3515    0.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9538   -0.1063    0.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2556    1.1313    0.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2680    1.7474    1.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5989    1.6568   -0.9848 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6237    2.8889    0.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9547    2.7982   -1.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9670    3.4143   -0.6932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8532   -0.2631   -1.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7702   -1.3860    1.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0475    0.2083    1.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4426   -1.8976    0.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8993   -0.7559    1.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3138   -0.5800    1.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1719   -0.2668   -0.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2037   -1.5796    2.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2541    2.9166    0.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3272   -2.7645   -2.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7511   -3.3636   -1.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1313   -3.3013    2.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9165   -3.6526    0.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1035   -1.2042    2.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9897    1.3486    2.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3642    1.1852   -1.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8560    3.3583    1.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2322    3.1965   -2.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2 26  1  0  0  0  0
  3 26  1  0  0  0  0
  4 16  2  0  0  0  0
  5 18  2  0  0  0  0
  6 20  2  0  0  0  0
  7 25  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 20  1  0  0  0  0
  9 41  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 46  1  0  0  0  0
 11 13  1  0  0  0  0
 11 18  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 17  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  1  0  0  0  0
 17 20  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 19 22  2  0  0  0  0
 19 40  1  0  0  0  0
 21 23  2  0  0  0  0
 21 42  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 47  1  0  0  0  0
 29 31  2  0  0  0  0
 29 48  1  0  0  0  0
 30 32  2  0  0  0  0
 30 49  1  0  0  0  0
 31 32  1  0  0  0  0
 31 50  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-12-17, 809👍, 0💬