Molecule FYI-1005542

Home > Molecule

A

Molecule Summary:

ID: FYI-1005542
Names:
InChIKey: GJEIGGNJDANTGV-UHFFFAOYSA-N
SMILES: N#CCC(=O)Nc3cccc(c2cnc1ccccc1n2)c3

Received at FYIcenter.com on: 2023-11-03

Molecule ID: FYI-1005542 Edit

Molecule Structure InChIKey: GJEIGGNJDANTGV-UHFFFAOYSA-N

Molecule Structure SMILES String: N#CCC(=O)Nc3cccc(c2cnc1ccccc1n2)c3

Download SDF Download SVG Structure in 2D SDF:

FYI-1005542
FYIcenter.com

 22 24  0  0  0  0  0  0  0  0999 V2000
    6.0622   11.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  3  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  4  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  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 20 15  1  0  0  0  0
 21 20  2  0  0  0  0
 21 12  1  0  0  0  0
 22 11  2  0  0  0  0
 22  7  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005542-3D
FYIcenter.com

 34 36  0     0  0  0  0  0  0999 V2000
    5.0456    0.5915    0.3721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1383   -0.3300    0.5364 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0594   -0.5216   -0.2211 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7217    1.1231   -1.2245 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7808   -1.4621   -0.2454 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2674    1.0456    0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6507    0.7221   -0.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7261    0.1057   -0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0655    0.4187    0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4264   -0.6614    0.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0783    2.2986    0.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2282    0.0745   -0.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4113    1.6718    0.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4312    1.4383   -1.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4176    2.6116    0.8324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9846   -1.7419    1.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5587   -0.2972   -0.7317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3169   -2.1056    0.8318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1075   -1.3801   -0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4485   -0.3925   -0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1708   -1.6613   -0.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6279   -1.5477   -0.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4613   -0.8723   -0.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6811    3.0438    0.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4239    1.9883    0.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0627    2.2869   -1.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6855    3.5871    1.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3756   -2.3197    1.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7255   -1.4108   -0.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1903    0.2631   -1.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7321   -2.9514    1.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1469   -1.6529   -0.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -2.4872    0.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9067   -1.8813   -1.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  2  0  0  0  0
  2  7  2  0  0  0  0
  2 10  1  0  0  0  0
  3  9  1  0  0  0  0
  3 20  1  0  0  0  0
  3 29  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  2  0  0  0  0
  5 22  3  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  9 13  2  0  0  0  0
 10 12  1  0  0  0  0
 10 16  2  0  0  0  0
 11 15  2  0  0  0  0
 11 24  1  0  0  0  0
 12 17  2  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  1  0  0  0  0
 17 30  1  0  0  0  0
 18 19  2  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-11-09, 995👍, 0💬