Molecule FYI-1001551

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Molecule Summary:

ID: FYI-1001551
SMILES: COC1=C(C)C(C[S@@](=O)C2=NC3=CC(O)=CC=C3N2)=NC=C1C

Received at FYIcenter.com on: 2022-09-05

Molecule ID: FYI-1001551 Edit

Molecule Structure SMILES String: COC1=C(C)C(C[S@@](=O)C2=NC3=CC(O)=CC=C3N2)=NC=C1C

Download SDF Download SVG Structure in 2D SDF:

FYI-1001551
FYIcenter.com

 23 25  0  0  1  0  0  0  0  0999 V2000
   11.7779    7.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5655    7.0959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5655    5.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3531    4.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1407    5.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3531    3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1407    2.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282    3.5959    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282    4.9959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4369    3.4653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5695    1.5036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5655    2.8959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7779    3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7779    4.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9905    5.6959    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  2  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  1  0  0  0
  9  8  2  0  0  0  0
 10  8  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  1  0  0  0  0
 16 14  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 18 12  1  0  0  0  0
 19 18  1  0  0  0  0
 19 10  1  0  0  0  0
 20  6  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 22  3  1  0  0  0  0
 23 22  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1001551-3D
FYIcenter.com

 40 42  0  0  0  0  0  0  0  0999 V2000
    1.2160   -0.1707   -0.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5910    0.1039   -0.1398 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0794    0.4226    1.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6577   -0.0635    2.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5217   -1.0231    2.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3773    0.3697    3.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0244   -0.0443    4.9349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9886    1.2098    5.7338 S   0  0  1  0  0  0  0  0  0  0  0  0
    0.6751    1.3243    5.0077 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5817    0.4359    7.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3850    0.0344    8.2118 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5471   -0.2647    9.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8407   -0.6663   10.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700   -0.8539   11.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9776   -1.2265   12.7855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5513   -0.6628   11.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8577   -0.2725    9.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2142   -0.0863    8.9247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2694    0.3140    7.6157 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4489    1.2016    3.4265 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8319    1.6238    2.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2030    1.2694    1.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7219    1.7974   -0.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9508    0.1584   -1.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5593    0.3511    0.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0584   -1.2529   -0.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1299   -1.4675    1.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6924   -0.5247    3.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8547   -1.8817    3.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9515   -0.1349    5.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5290   -1.0164    4.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8720   -0.8005   10.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9319   -1.3296   12.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3528   -0.8075   11.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8894   -0.1097    9.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5069    0.5858    7.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7013    2.2775    2.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6426    2.3757   -0.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9828    2.4567   -0.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9554    0.9733   -0.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 22  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  2  0  0  0  0
  7  8  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  2  6  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 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  2  0  0  0  0
 17 35  1  0  0  0  0
 18 19  1  0  0  0  0
 19 36  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 37  1  0  0  0  0
 22 23  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2022-10-01, 2010👍, 0💬