Molecule FYI-1003051

A

Molecule Summary:

ID: FYI-1003051
Names:
InChIKey: ZOMDKUACGGNCHZ-STQMWFEESA-N
SMILES: Oc3c(F)cc(c2ccc(N[C@H]1CCC[C@H](O)C1)nc2)cc3F

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

Molecule ID: FYI-1003051 Edit

Molecule Structure InChIKey: ZOMDKUACGGNCHZ-STQMWFEESA-N

Molecule Structure SMILES String: Oc3c(F)cc(c2ccc(N[C@H]1CCC[C@H](O)C1)nc2)cc3F

Download SDF Download SVG Structure in 2D SDF:

FYI-1003051
FYIcenter.com

 23 25  0  0  1  0  0  0  0  0999 V2000
   12.1244    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 F   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
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    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
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    2.1000    0.0000 O   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 11  1  6  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 17 12  1  0  0  0  0
 18 10  1  0  0  0  0
 19 18  2  0  0  0  0
 19  7  1  0  0  0  0
 20  6  1  0  0  0  0
 21 20  2  0  0  0  0
 21  2  1  0  0  0  0
 22 21  1  0  0  0  0
 16 23  1  1  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003051-3D
FYIcenter.com

 41 43  0  0  1  0  0  0  0  0999 V2000
   -9.9497   11.4307   -1.2265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6044   11.2370   -1.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1033    9.9778   -0.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9492    8.9479   -0.6565 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7329    9.7638   -0.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8070   10.8112   -0.8793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3541   10.5354   -0.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8420    9.3312   -1.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4755    9.0643   -1.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6044    9.9993   -0.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2419    9.6584   -0.7571 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6546   10.4556    0.0817 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4582   10.0744    1.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8985    8.6378    1.8510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3610    8.4381    1.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6161    8.7941    0.0179 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0148    8.7131   -0.2524 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1131   10.1956   -0.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0553   11.1710   -0.2771 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3977   11.4142   -0.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3299   12.0880   -1.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7138   12.2885   -1.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1646   13.5194   -1.5320 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3840   10.5674   -1.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4012    8.7575   -0.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4957    8.5757   -1.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0997    8.1125   -1.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0639    9.5899   -1.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4591   11.5258   -0.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5882   10.1938    1.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0439   10.7593    2.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2761    7.9304    1.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7504    8.4124    2.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6623    7.4004    1.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9954    9.0528    2.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1279    8.0534   -0.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4769    9.3084    0.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2384   10.3546   -1.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7629   10.9397    0.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6807   12.3814    0.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6834   12.9436   -1.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 24  1  0  0  0  0
  2  3  1  0  0  0  0
  2 22  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  2  0  0  0  0
  7  8  1  0  0  0  0
  7 20  2  0  0  0  0
  8  9  2  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  2  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 12 11  1  0  0  0  0
 12 29  1  6  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 36  1  6  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 20  1  0  0  0  0
 20 40  1  0  0  0  0
 21 22  1  0  0  0  0
 21 41  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
$$$$

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2023-05-31, 2797👍, 0💬