Molecule FYI-1013728

A

Molecule Summary:

ID: FYI-1013728
Names:
InChIKey: YBLIPZZJILZRGL-UHFFFAOYSA-N
SMILES: O=C(O)C3=CC(c1ccccc1F)n2ncc(CC(F)(F)F)c2N3

Received at FYIcenter.com on: 2025-01-23

Molecule ID: FYI-1013728 Edit

Molecule Structure InChIKey: YBLIPZZJILZRGL-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(O)C3=CC(c1ccccc1F)n2ncc(CC(F)(F)F)c2N3

Download SDF Download SVG Structure in 2D SDF:

FYI-1013728
FYIcenter.com

 24 26  0  0  0  0  0  0  0  0999 V2000
    0.9733    1.6225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7754    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2795    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6489    2.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5856    3.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9551    2.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3877    1.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7572    1.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6939    2.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2613    3.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8918    3.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4592    5.2020    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1530    4.4527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8530    5.6651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9163    6.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    6.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    4.9237    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4361    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    7.3485    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7837    4.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8468    3.7033    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  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  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  2  0  0  0  0
 12  7  1  0  0  0  0
 13 12  1  0  0  0  0
 14  6  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  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  1  0  0  0  0
 21 19  1  0  0  0  0
 22 19  1  0  0  0  0
 23 17  2  0  0  0  0
 23 14  1  0  0  0  0
 24 23  1  0  0  0  0
 24  4  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013728-3D
FYIcenter.com

 35 37  0  0  1  0  0  0  0  0999 V2000
    1.1295    0.2366   -0.2424 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3170    0.2259    0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2097    1.1203   -0.4469 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9821   -0.7652    0.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4052   -1.9743    1.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0237   -3.0382    1.9547 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.2567   -4.3489    1.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6271   -5.5246    1.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8881   -6.7472    1.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7782   -6.8111   -0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4026   -5.6518   -0.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1395   -4.4365    0.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7604   -3.3374   -0.3052 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2712   -2.5700    2.5880 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9493   -3.3166    3.4836 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9752   -2.5349    3.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9303   -1.2593    3.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9048   -0.1507    3.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5997    0.7714    4.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4851    0.4305    5.2355 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6257    0.7789    5.4387 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4321    2.0435    4.1219 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7972   -1.3092    2.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1693   -0.4293    1.5929 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1255    0.7924   -0.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4803   -2.2174    0.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358   -3.1981    2.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9493   -5.5032    2.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4088   -7.6536    1.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9912   -7.7661   -0.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1033   -5.6874   -1.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7130   -2.9211    4.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9610    0.4401    2.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9052   -0.5811    3.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3359    0.5717    1.6902 H   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
  2  4  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  2  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  2  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 17 23  2  0  0  0  0
 18 19  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 35  1  0  0  0  0
M  END
$$$$

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2025-02-16, 647👍, 0💬