Molecule FYI-1003980

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A

Molecule Summary:

ID: FYI-1003980
Names:
InChIKey: NXWZSKVVEHBDKN-UHFFFAOYSA-N
SMILES: OCCSc3nnc(c2ccc1ncccc1c2)o3

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

Molecule ID: FYI-1003980 Edit

Molecule Structure InChIKey: NXWZSKVVEHBDKN-UHFFFAOYSA-N

Molecule Structure SMILES String: OCCSc3nnc(c2ccc1ncccc1c2)o3

Download SDF Download SVG Structure in 2D SDF:

FYI-1003980
FYIcenter.com

 19 21  0  0  0  0  0  0  0  0999 V2000
    8.8967    7.9319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6843    8.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4719    7.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2594    8.6319    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0470    7.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7681    8.5012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8312    7.4609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5312    6.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9007    6.5396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    4.9695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5695    4.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2535    1.1326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0765    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4688    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0381    1.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    3.8369    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  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
  9  5  1  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  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 13  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 19 10  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003980-3D
FYIcenter.com

 30 32  0  0  0  0  0  0  0  0999 V2000
    2.3095    2.9676   -3.4009 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6586    3.0524   -2.9545 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9113    2.0782   -1.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6454    0.3343   -2.2711 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8950    0.1164   -3.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0125    0.8139   -3.5092 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7334    0.3214   -4.5782 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0066   -0.6471   -5.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2785   -1.5106   -6.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3422   -2.4422   -6.7020 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6175   -3.2316   -7.8255 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8127   -3.1254   -8.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0129   -3.8858   -9.6089 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1831   -3.7514  -10.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1911   -2.8890   -9.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9824   -2.1090   -8.7524 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7736   -2.2049   -8.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5016   -1.4119   -6.9191 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8210   -0.8282   -4.4403 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2331    3.5283   -4.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8298    4.0769   -2.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3252    2.8705   -3.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2107    2.2922   -0.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9252    2.2030   -1.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3825   -2.5638   -6.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8719   -3.9439   -8.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2888   -4.3760  -11.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1131   -2.8228  -10.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7614   -1.4216   -8.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2507   -0.7004   -6.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3  4  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  2  0  0  0  0
 10 11  2  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  2  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-05, 927👍, 0💬