Molecule FYI-1004942

A

Molecule Summary:

ID: FYI-1004942
Names:
InChIKey: ADHWOHLIMUPLMY-UHFFFAOYSA-N
SMILES: O=C(NC2=CC(NC(=O)Nc1ccccc1)CC=C2)NC3NC=CS3

Received at FYIcenter.com on: 2023-10-03

Molecule ID: FYI-1004942 Edit

Molecule Structure InChIKey: ADHWOHLIMUPLMY-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(NC2=CC(NC(=O)Nc1ccccc1)CC=C2)NC3NC=CS3

Download SDF Download SVG Structure in 2D SDF:

FYI-1004942
FYIcenter.com

 25 27  0  0  0  0  0  0  0  0999 V2000
   14.3401    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5525    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7649    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7649    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5525    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1276    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7027    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4903    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0654    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0654    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4903    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8530    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6405    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6405    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4281    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.6694    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.7077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  6  1  1  0  0  0  0
  7  1  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  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
 15 14  1  0  0  0  0
 15 10  1  0  0  0  0
 16 12  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 24 20  1  0  0  0  0
 25  8  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004942-3D
FYIcenter.com

 44 46  0  0  1  0  0  0  0  0999 V2000
    4.9953    1.4792   -1.4632 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1772    0.9170   -0.7398 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9170    1.3596   -0.4434 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500    2.4389   -0.9779 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6362    3.0866   -2.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8665    4.2151   -2.7067 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.6534    5.4264   -2.5161 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4662    6.4712   -3.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6568    6.3886   -4.3106 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2953    7.5379   -3.1283 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3415    8.7424   -3.8727 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3459    9.1119   -4.7820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4585   10.2805   -5.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5657   11.1097   -5.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5478   10.7728   -4.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4355    9.5979   -3.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4170    4.3523   -2.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2057    3.7708   -0.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0585    2.8828   -0.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5486   -0.2417   -0.1480 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7510   -1.2380    0.4836 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.1088   -0.6207    1.6450 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7680   -0.9104    2.8335 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7570   -1.8078    2.7748 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9203   -2.4792    1.1768 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5466    0.9572    0.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5177    2.7833   -2.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8090    4.0266   -3.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9570    5.6408   -1.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0732    7.3497   -2.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4589    8.5053   -4.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6823   10.5309   -6.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6556   12.0083   -5.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4100   11.4226   -4.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2244    9.3590   -2.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2571    3.8160   -2.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0956    5.4000   -2.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6827    4.0761   -0.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8627    2.4843    0.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4788   -0.5342   -0.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0311   -1.6749   -0.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1331   -0.9049    1.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4330   -0.4004    3.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3653   -2.1276    3.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3 26  1  0  0  0  0
  4  5  2  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  2  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  2  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 18  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 19  2  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 21  1  0  0  0  0
 20 40  1  0  0  0  0
 21 22  1  0  0  0  0
 21 25  1  0  0  0  0
 21 41  1  0  0  0  0
 22 23  1  0  0  0  0
 22 42  1  0  0  0  0
 23 24  2  0  0  0  0
 23 43  1  0  0  0  0
 24 25  1  0  0  0  0
 24 44  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-10-11, 1535👍, 0💬