Molecule FYI-1007967

A

Molecule Summary:

ID: FYI-1007967
Names:
InChIKey: PSRWEVMOYRBFMJ-UHFFFAOYSA-N
SMILES: N#CC(C#N)=c1c(=C[Pd])c(=O)c2cc(F)c(F)cc12

Received at FYIcenter.com on: 2024-03-22

Molecule ID: FYI-1007967 Edit

Molecule Structure InChIKey: PSRWEVMOYRBFMJ-UHFFFAOYSA-N

Molecule Structure SMILES String: N#CC(C#N)=c1c(=C[Pd])c(=O)c2cc(F)c(F)cc12

Download SDF Download SVG Structure in 2D SDF:

FYI-1007967
FYIcenter.com

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.0380    1.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3290    2.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4616    4.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923    5.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    3.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6597    6.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5964    7.5554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1638    8.8868    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9659    7.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9027    8.3047    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3985    5.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7065    1.1287    0.0000 Pd  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  6  2  1  0  0  0  0
  7  6  2  0  0  0  0
  8  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  2  0  0  0  0
 13  4  1  0  0  0  0
 14  3  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  3  0  0  0  0
 17 14  1  0  0  0  0
 18 17  3  0  0  0  0
  1 19  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007967-3D
FYIcenter.com

 22 23  0  0  0  0  0  0  0  0999 V2000
    1.4118    0.0093    0.4486 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5138    0.3186    0.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8750    0.7295    0.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4350    1.4547    1.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9064    1.8719    2.2975 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7865    0.0373   -0.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6609   -1.4027   -0.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6468   -2.0611   -1.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1764   -2.6785    0.0108 Pd  0  0  0  0  0  0  0  0  0  0  0  0
    6.0346   -1.9254   -0.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3585   -3.0976   -0.5493 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9615   -0.7914   -0.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3476   -0.7266   -0.6387 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9482    0.5246   -0.8431 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3103    0.6111   -0.9418 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1772    1.6956   -0.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7655    2.8906   -1.2260 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7837    1.6227   -0.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2065    0.3667   -0.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0787   -1.3759   -1.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9367   -1.6299   -0.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1706    2.5088   -0.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  3  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  2  3  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  2  0  0  0  0
 13 14  2  0  0  0  0
 13 21  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
$$$$

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2024-04-14, 151👍, 0💬