Molecule FYI-1004340

Home > Molecule

A

Molecule Summary:

ID: FYI-1004340
Names:
InChIKey: RLMIDJZAIQYOFL-UHFFFAOYSA-N
SMILES: CC(c1ccccc1)C3CCC(C#N)c2ccccc23

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

Molecule ID: FYI-1004340 Edit

Molecule Structure InChIKey: RLMIDJZAIQYOFL-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(c1ccccc1)C3CCC(C#N)c2ccccc23

Download SDF Download SVG Structure in 2D SDF:

FYI-1004340
FYIcenter.com

 20 22  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 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.5718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    9.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.5717    0.0000 C   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
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 14 20  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004340-3D
FYIcenter.com

 39 41  0     1  0  0  0  0  0999 V2000
    2.6570   -3.1195   -1.1794 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0608    0.3972    0.4938 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2173   -1.1289    0.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0457    0.9044   -0.5691 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3784    0.8331    0.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8780   -1.7315    1.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2605   -1.4956    0.8598 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4618   -0.0507    0.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4653    0.4700   -0.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6011    0.4578   -1.9624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6591    2.1683   -0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7786    0.4094    0.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9697    2.6090   -0.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826   -2.4049   -0.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0298    1.7284   -0.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9476   -0.7395   -0.7635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2893    1.2802    0.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2542   -1.1391   -0.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5958    0.8808    0.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0783   -0.3288    0.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3411    0.8238    1.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1933   -1.6433   -0.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1679   -1.3819    1.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0549    2.0016   -0.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6939   -2.8038    1.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8366   -1.2694    2.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.7360    1.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4552   -0.6168   -2.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3378    0.9379   -2.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3407    0.7668   -2.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8610    2.8967   -0.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6202   -0.2653    0.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1597    3.6433   -0.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0507    2.0685   -0.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3447   -1.4036   -1.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9248    2.2236    0.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6302   -2.0811   -0.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2373    1.5112    1.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0955   -0.6399    0.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  3  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 21  1  0  0  0  0
  3  6  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 24  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 27  1  0  0  0  0
  8 12  2  0  0  0  0
  9 16  2  0  0  0  0
  9 17  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 12 15  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  2  0  0  0  0
 13 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 18  1  0  0  0  0
 16 35  1  0  0  0  0
 17 19  2  0  0  0  0
 17 36  1  0  0  0  0
 18 20  2  0  0  0  0
 18 37  1  0  0  0  0
 19 20  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-07, 2204👍, 0💬