Molecule FYI-1003408

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A

Molecule Summary:

ID: FYI-1003408
Names:
InChIKey: PMZSCZPMQACUES-UHFFFAOYSA-N
SMILES: c4cnc(c3nc(CN2CCc1sccc1C2)cs3)nc4

Received at FYIcenter.com on: 2023-06-13

Molecule ID: FYI-1003408 Edit

Molecule Structure InChIKey: PMZSCZPMQACUES-UHFFFAOYSA-N

Molecule Structure SMILES String: c4cnc(c3nc(CN2CCc1sccc1C2)cs3)nc4

Download SDF Download SVG Structure in 2D SDF:

FYI-1003408
FYIcenter.com

 21 24  0  0  0  0  0  0  0  0999 V2000
    5.2594    6.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4719    5.5204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4719    4.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6844    3.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8968    4.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2283    3.6878    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.0511    4.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2283    5.9530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8968    5.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6844    6.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0470    5.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7681    6.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8312    5.0494    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5312    3.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9007    4.1281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    2.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5695    2.4116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    0.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7848    1.4253    0.0000 N   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  1  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  2  0  0  0  0
 10  9  1  0  0  0  0
 10  2  1  0  0  0  0
 11  1  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 15 11  1  0  0  0  0
 16 14  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 21 16  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003408-3D
FYIcenter.com

 35 38  0     1  0  0  0  0  0999 V2000
   -5.4517   -1.7218    1.0528 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2805    1.8827    1.2803 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9172    0.5840   -0.3990 N   0  0  2  0  0  0  0  0  0  0  0  0
    1.4471    0.4454   -0.7001 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8263   -1.0196   -0.9010 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6588    0.2893    0.9433 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7122   -0.8797   -0.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2381    0.9554   -0.9541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6933   -1.5895    0.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3213    0.1727   -0.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0607   -1.0099    0.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8534    1.2590   -1.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7119    0.4903   -0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4303    1.3155   -0.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4405   -0.4548    0.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6960    2.1708    0.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4713    0.6547    0.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7216   -0.0654    0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0071   -1.6719   -0.9228 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8141   -0.4031    0.8649 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0471   -1.4039   -0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6992   -1.1474   -0.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8388   -1.2702   -1.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4160    2.0255   -0.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2812    0.7593   -2.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3607   -1.4489    1.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6950   -2.6649    0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6824    0.7904   -2.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1390    2.3000   -1.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1580    1.3649   -0.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5058   -0.4625    0.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0588    2.9272    1.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0974   -2.4419   -1.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5730   -0.1218    1.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9840   -1.9432   -0.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  4 14  1  0  0  0  0
  4 17  2  0  0  0  0
  5 18  1  0  0  0  0
  5 19  2  0  0  0  0
  6 18  2  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  2  0  0  0  0
 13 30  1  0  0  0  0
 14 16  2  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 19 21  1  0  0  0  0
 19 33  1  0  0  0  0
 20 21  2  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-07-01, 1820👍, 0💬