Molecule FYI-1014387

A

Molecule Summary:

ID: FYI-1014387
Names:
InChIKey: XSJLZUHSNMGYMA-UHFFFAOYSA-N
SMILES: COC(=O)Nc3nc2ccc(C(=O)c1ccc(N=N#N)c(O)c1)cc2[nH]3

Received at FYIcenter.com on: 2025-04-11

Molecule ID: FYI-1014387 Edit

Molecule Structure InChIKey: XSJLZUHSNMGYMA-UHFFFAOYSA-N

Molecule Structure SMILES String: COC(=O)Nc3nc2ccc(C(=O)c1ccc(N=N#N)c(O)c1)cc2[nH]3

Download SDF Download SVG Structure in 2D SDF:

FYI-1014387
FYIcenter.com

 26 28  0  0  0  0  0  0  0  0999 V2000
   10.5655    8.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3530    9.6580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1406    8.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1406    7.5580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9281    9.6580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157    8.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4368    9.5275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    8.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5694    7.5657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    8.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 O   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  2  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 10  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 14  8  1  0  0  0  0
 15 12  1  0  0  0  0
 16 15  2  0  0  0  0
 17 15  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
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 22 17  1  0  0  0  0
 23 20  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  3  0  0  0  0
 26 19  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1014387-3D
FYIcenter.com

 38 40  0  0  0  0  0  0  0  0999 V2000
    4.2592   -2.0626    1.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9772   -0.7940    0.4027 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9562   -0.3855   -0.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9534   -1.0480   -0.6945 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6060    0.8424   -0.9529 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4058    1.5080   -1.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5402    1.0928   -2.3514 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9962    2.1010   -3.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1810    2.1691   -3.8842 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4584    3.3389   -4.5982 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5532    4.4106   -4.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8576    5.6662   -5.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3693    6.7282   -4.9664 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7575    5.6798   -6.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7957    4.6208   -7.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6815    4.6588   -8.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5228    5.7593   -8.7593 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3089    5.7144   -9.9280 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4669    6.1516   -9.8290 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5089    6.6106   -9.7747 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4346    6.8372   -7.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1621    7.9923   -7.9737 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5662    6.7995   -6.7628 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3526    4.3486   -3.8714 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1138    3.1728   -3.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0901    2.7568   -2.3295 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3611   -2.3855    1.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0748   -1.9569    1.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4998   -2.8223    0.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7484    1.2420   -0.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8712    1.3323   -3.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4075    3.3892   -5.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1409    3.7594   -7.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7056    3.8171   -9.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5660    8.0570   -8.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5148    7.6519   -6.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6585    5.1845   -3.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2598    3.2847   -2.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  2  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  2  0  0  0  0
  9 10  2  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  2  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  2  0  0  0  0
 15 16  2  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  3  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
 24 25  1  0  0  0  0
 24 37  1  0  0  0  0
 25 26  1  0  0  0  0
 26 38  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2025-04-26, 1282👍, 0💬