Molecule FYI-1003052

A

Molecule Summary:

ID: FYI-1003052
Names:
InChIKey: KXKFKKUVLLNNBK-SKDRFNHKSA-N
SMILES: NC(=O)[C@@H]3CC[C@H](Nc2ccc(c1cc(F)c(O)c(F)c1)cn2)C3

Received at FYIcenter.com on: 2023-05-10

Molecule ID: FYI-1003052 Edit

Molecule Structure InChIKey: KXKFKKUVLLNNBK-SKDRFNHKSA-N

Molecule Structure SMILES String: NC(=O)[C@@H]3CC[C@H](Nc2ccc(c1cc(F)c(O)c(F)c1)cn2)C3

Download SDF Download SVG Structure in 2D SDF:

FYI-1003052
FYIcenter.com

 24 26  0  0  1  0  0  0  0  0999 V2000
   11.2789    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0665    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0665    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2789    4.2000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8540    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6416    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4292    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4292    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2168    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0044    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7919    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0044    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2168    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6416    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8540    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8540    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7918    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9244    8.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4918    9.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0918    9.8543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6592    8.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2689   10.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.3953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6194   12.3424    0.0000 N   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  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  2  0  0  0  0
 13  7  1  0  0  0  0
 14  6  1  0  0  0  0
 15 14  2  0  0  0  0
 15  2  1  0  0  0  0
 16 15  1  0  0  0  0
 17 11  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 21  1  0  0  0  0
 17 18  1  0  0  0  0
 20 22  1  6  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003052-3D
FYIcenter.com

 41 43  0  0  1  0  0  0  0  0999 V2000
    5.5760   -4.8109   -0.0739 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3055   -3.4785    0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2177   -3.0270   -0.2876 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4572   -2.6466    0.5752 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8786   -3.0737    1.9753 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6159   -1.8702    2.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2057   -0.6513    1.7036 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6816    0.4044    2.5574 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6132    1.1302    3.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1187    1.9252    4.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0028    2.5740    5.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3862    2.4489    5.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3397    3.0640    5.9874 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0427    3.1374    7.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9345    3.7160    8.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6106    3.7788    9.5648 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1488    4.2270    7.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0168    4.7877    8.7325 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4663    4.1582    6.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6345    4.6431    6.0462 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5793    3.5890    5.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7796    1.6709    3.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9374    1.0108    3.1040 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1054   -1.1753    0.7724 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8523   -5.4033   -0.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4970   -5.2010    0.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2999   -2.7352   -0.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5101   -3.9677    1.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9997   -3.3013    2.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6993   -2.0193    2.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3738   -1.7581    3.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0472   -0.3044    1.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0370    1.0380    2.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0490    1.9920    4.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5836    3.1611    6.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1144    2.7347    7.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6028    4.7348    9.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8755    3.5781    4.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8307    1.5161    3.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0860   -0.6305   -0.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1114   -1.0631    1.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 24  1  0  0  0  0
  4 27  1  6  0  0  0
  5  6  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 32  1  6  0  0  0
  8  9  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  2  0  0  0  0
 10 11  2  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  2  0  0  0  0
 13 14  1  0  0  0  0
 13 21  2  0  0  0  0
 14 15  2  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 37  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 38  1  0  0  0  0
 22 23  1  0  0  0  0
 22 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-05-31, 1726👍, 0💬