Molecule FYI-1004338

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A

Molecule Summary:

ID: FYI-1004338
Names:
InChIKey: FDTQTOKRWQJRAC-UHFFFAOYSA-N
SMILES: CC(C#N)C2CCC(C#N)c1ccccc12

Received at FYIcenter.com on: 2023-08-31

Molecule ID: FYI-1004338 Edit

Molecule Structure InChIKey: FDTQTOKRWQJRAC-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(C#N)C2CCC(C#N)c1ccccc12

Download SDF Download SVG Structure in 2D SDF:

FYI-1004338
FYIcenter.com

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.9717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.9717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8690    0.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7891    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.4717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 10  1  0  0  0  0
  1  7  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  3  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  3  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004338-3D
FYIcenter.com

 30 31  0     1  0  0  0  0  0999 V2000
    1.3541    2.9466    1.4800 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1682    0.0140    2.3446 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1392   -0.2743   -0.9609 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1930    1.2627   -0.9877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0850    1.8480   -1.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1969   -0.8163   -0.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2997    1.4851   -0.7141 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3407    0.0070   -0.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3436   -0.7839   -0.1565 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3341   -2.1861   -0.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5653   -0.5484    0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6445   -0.2998   -0.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5551   -2.7215    0.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3302    2.3035    0.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6700   -1.9016    0.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2427   -0.3349    1.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2353   -0.6261   -1.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3523    1.6995    0.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0251    1.6012   -1.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2232    1.4541   -2.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0128    2.9367   -1.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1926    1.7266   -1.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3800   -1.8786   -0.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5037   -2.8692   -0.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4508    0.0784    0.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4965   -0.8135   -0.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8218    0.7711   -0.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6774   -0.5186   -1.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6341   -3.7811    0.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6220   -2.3152    0.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  3  0  0  0  0
  2 16  3  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
  9 23  1  0  0  0  0
 10 13  1  0  0  0  0
 10 24  1  0  0  0  0
 11 15  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  2  0  0  0  0
 13 29  1  0  0  0  0
 15 30  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-07, 1825👍, 0💬