Molecule FYI-1004170

A

Molecule Summary:

ID: FYI-1004170
Names:
InChIKey: YYDUTROASVFJMN-CPNJWEJPSA-N
SMILES: C(=N\\Nc3nc(N1CCOCC1)nc(N2CCOCC2)n3)/c4ccccn4

Received at FYIcenter.com on: 2023-08-20

Molecule ID: FYI-1004170 Edit

Molecule Structure InChIKey: YYDUTROASVFJMN-CPNJWEJPSA-N

Molecule Structure SMILES String: C(=N\Nc3nc(N1CCOCC1)nc(N2CCOCC2)n3)/c4ccccn4

Download SDF Download SVG Structure in 2D SDF:

FYI-1004170
FYIcenter.com

 27 30  0  0  0  0  0  0  0  0999 V2000
    9.6996    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  6  1  1  0  0  0  0
  7  3  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  1  0  0  0  0
 14 13  2  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  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 20 15  1  0  0  0  0
 21 11  2  0  0  0  0
 21  7  1  0  0  0  0
 22  9  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 27 22  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004170-3D
FYIcenter.com

 49 52  0     0  0  0  0  0  0999 V2000
   -6.0500   -2.8046   -0.1676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0560    5.3000    0.1426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5756   -1.4915    0.0613 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1061    2.4971   -0.0585 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3603    0.5299    0.0018 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0384    0.4639   -0.0108 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2177   -1.5796    0.0501 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1267   -1.6126    0.0357 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3125   -0.9820    0.0124 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8382    0.0418   -0.0294 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6551   -2.8247   -0.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8243   -0.7217    0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0380    3.1766    0.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3571    3.2632   -0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8606   -3.5751    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9678   -1.5845    0.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1712    4.5855   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0961    4.6677   -0.6025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3457   -0.8261    0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1444    1.0995   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0759   -0.8735    0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3242   -1.7876    0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7127   -1.2950    0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7514   -2.1961    0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0415   -1.6780   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1068    0.5085   -0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2312   -0.3010   -0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7617   -3.4275   -0.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7548   -2.7062   -1.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0328   -0.4047   -0.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7557    0.1726    0.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9840    2.6527    0.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1293    3.2233    1.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7498    3.3168    0.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1149    2.7938   -0.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9920   -4.5197   -0.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7297   -3.8126    1.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8437   -1.8098    1.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9187   -1.0554    0.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9464    5.1350    0.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4582    4.5652   -1.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8230    4.6480   -1.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9995    5.2780   -0.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0533   -2.6229    0.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1931   -2.8858    0.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5915   -3.2680    0.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8975   -2.3460    0.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2006    1.5891   -0.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2277    0.1250   -0.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 19  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 20  1  0  0  0  0
  5 19  2  0  0  0  0
  5 20  1  0  0  0  0
  6 20  2  0  0  0  0
  6 21  1  0  0  0  0
  7 19  1  0  0  0  0
  7 21  2  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 44  1  0  0  0  0
  9 22  2  0  0  0  0
 10 23  1  0  0  0  0
 10 26  2  0  0  0  0
 11 15  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 16  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 17  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 18  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 22 23  1  0  0  0  0
 22 45  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 46  1  0  0  0  0
 25 27  2  0  0  0  0
 25 47  1  0  0  0  0
 26 27  1  0  0  0  0
 26 48  1  0  0  0  0
 27 49  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-08-25, 2056👍, 0💬