Molecule FYI-1013674

A

Molecule Summary:

ID: FYI-1013674
Names:
InChIKey: GRQIDIGQGONDBN-UHFFFAOYSA-N
SMILES: CCS(=O)(=O)c4cc(c1ncccc1C)n3ncc(C2CCCC2)c3n4

Received at FYIcenter.com on: 2025-01-20

Molecule ID: FYI-1013674 Edit

Molecule Structure InChIKey: GRQIDIGQGONDBN-UHFFFAOYSA-N

Molecule Structure SMILES String: CCS(=O)(=O)c4cc(c1ncccc1C)n3ncc(C2CCCC2)c3n4

Download SDF Download SVG Structure in 2D SDF:

FYI-1013674
FYIcenter.com

 26 29  0  0  0  0  0  0  0  0999 V2000
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    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
    1.2125    5.6000    0.0000 N   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
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1026    6.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5332    7.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1408    7.6694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4721    6.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0415    4.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4338    5.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7249    6.4825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5125    7.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2498    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4498    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  7  2  1  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
 11 10  2  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
 16  8  1  0  0  0  0
 16 12  1  0  0  0  0
 17 13  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 21 17  1  0  0  0  0
 22 10  1  0  0  0  0
 23 22  1  0  0  0  0
 24 22  2  0  0  0  0
 25 22  2  0  0  0  0
 23 26  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013674-3D
FYIcenter.com

 48 51  0  0  0  0  0  0  0  0999 V2000
    1.0106   -0.3445    0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5195   -0.3700    0.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0589    0.9422    1.4497 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6600    2.2073    0.8551 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7110    0.6183    2.8183 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8581    0.8964    1.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5571    2.1440    0.9086 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8963    2.1580    1.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6368    3.3895    0.7359 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0446    3.4925   -0.5531 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7735    4.5809   -0.8900 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0747    5.6097   -0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6098    5.5126    1.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8832    4.3843    1.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4182    4.2820    3.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5576    1.0050    1.4897 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8819    0.8168    1.7292 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9799   -0.4475    2.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7372   -1.1046    2.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4896   -2.4954    2.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8526   -3.4144    1.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1938   -4.5334    2.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0939   -4.0407    3.9043 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5218   -2.5807    3.8807 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8233   -0.1576    1.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4563   -0.2065    1.7100 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6821   -1.1377   -0.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6729    0.6136   -0.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5075   -0.4854    1.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0075   -0.2267   -0.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8447   -1.3180    0.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9737    2.9804    0.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1271    4.6017   -1.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6642    6.4595   -0.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8325    6.3106    1.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7776    5.1261    3.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8031    3.3684    3.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3249    4.2901    3.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9571   -0.8347    2.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4461   -2.9407    3.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5936   -3.8045    0.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0900   -2.8941    1.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7930   -5.4496    2.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2062   -4.7707    2.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7692   -4.6213    4.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0819   -4.1557    4.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9910   -2.2763    4.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6402   -1.9459    3.7367 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
  2 30  1  0  0  0  0
  2 31  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 26  2  0  0  0  0
  7  8  2  0  0  0  0
  7 32  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  2  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 17  1  0  0  0  0
 16 25  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 39  1  0  0  0  0
 19 20  1  0  0  0  0
 19 25  2  0  0  0  0
 20 21  1  0  0  0  0
 20 24  1  0  0  0  0
 20 40  1  0  0  0  0
 21 22  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 23  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 24  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2025-02-16, 632👍, 0💬