Molecule FYI-1013974

A

Molecule Summary:

ID: FYI-1013974
Names:
InChIKey: ROYJMCBMLYHAFR-VIFPVBQESA-N
SMILES: O=C2CC[C@@H](C(=O)Nc1cccc(C(F)(F)F)c1)N2

Received at FYIcenter.com on: 2025-02-14

Molecule ID: FYI-1013974 Edit

Molecule Structure InChIKey: ROYJMCBMLYHAFR-VIFPVBQESA-N

Molecule Structure SMILES String: O=C2CC[C@@H](C(=O)Nc1cccc(C(F)(F)F)c1)N2

Download SDF Download SVG Structure in 2D SDF:

FYI-1013974
FYIcenter.com

 19 20  0  0  1  0  0  0  0  0999 V2000
    3.9915   12.0682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9915   10.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1242    9.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6915    8.5139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2915    8.5139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8589    9.8453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4686    7.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    7.5276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0381    6.1022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    4.9696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7846    3.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9617    2.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5310    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1005    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2522    0.7097    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8101    1.8485    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    5.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5693    2.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  5  7  1  1  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 12 19  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013974-3D
FYIcenter.com

 30 31  0     1  0  0  0  0  0999 V2000
    4.2605   -1.7052   -0.9651 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4063    0.0386   -0.3526 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5474   -1.2724    1.1466 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9558    0.4181   -0.5772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0872    1.4755    0.2920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1395    0.0692    0.8588 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5885   -0.3343    0.4845 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9106   -0.6728    0.8492 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1268   -1.7161   -0.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1350   -1.0719   -1.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8935   -0.1146   -0.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8250    0.2971    0.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6377    0.2726    0.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8086   -0.4840    0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0323    0.1230   -0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6879    1.6348   -0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0838    1.4859   -0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9117    2.2418   -0.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2859   -0.6853   -0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7352   -1.1082    1.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5840   -2.6093    0.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2232   -2.0376   -0.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8061   -1.8118   -1.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6331   -0.5003   -1.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4154    0.6956    1.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5526   -1.3279    0.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7726   -1.5471    0.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1653    2.2958   -0.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0273    1.9766   -0.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9534    3.3030   -0.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 19  1  0  0  0  0
  3 19  1  0  0  0  0
  4 11  2  0  0  0  0
  5 12  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 25  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 14 15  2  0  0  0  0
 14 27  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  1  0  0  0  0
 16 18  1  0  0  0  0
 16 28  1  0  0  0  0
 17 18  2  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
$$$$

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