Molecule FYI-1007593

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A

Molecule Summary:

ID: FYI-1007593
Names:
InChIKey: RQOWNLFOXZURKD-UHFFFAOYSA-N
SMILES: COC(=O)c3c[n+]2ccc(c1cccs1)n2[n-]3

Received at FYIcenter.com on: 2024-03-05

Molecule ID: FYI-1007593 Edit

Molecule Structure InChIKey: RQOWNLFOXZURKD-UHFFFAOYSA-N

Molecule Structure SMILES String: COC(=O)c3c[n+]2ccc(c1cccs1)n2[n-]3

Download SDF Download SVG Structure in 2D SDF:

FYI-1007593
FYIcenter.com

 17 19  0  0  0  0  0  0  0  0999 V2000
    3.6373    7.3499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.3499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2922    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    3.0956    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2922    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5575    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8889    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    3.0956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5575    4.4270    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    5.3215    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7215    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1542    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0216    2.1544    0.0000 S   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  1  0  0  0  0
  5  2  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
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 12  7  1  0  0  0  0
 13 12  1  0  0  0  0
 13  5  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 11 17  1  0  0  0  0
 11 14  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007593-3D
FYIcenter.com

 26 28  0  0  0  0  0  0  0  0999 V2000
    1.3038    0.5706    0.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7179    0.7127   -0.0513 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3878    0.6585    1.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8828    0.5204    2.2343 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8394    0.7657    0.9106 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6879    0.6640    1.9517 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9102    0.7317    1.3544 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.2538    0.6277    1.6464 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9911    0.6992    0.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9671    0.8666   -0.6514 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1763    0.9547   -2.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1661    1.1726   -3.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6372    1.1593   -4.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9928    0.9349   -4.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6920    0.7808   -2.9005 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7540    0.8815    0.0526 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3734    0.9136   -0.3375 N   0  5  0  0  0  0  0  0  0  0  0  0
    0.9105    0.4065   -0.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8650    1.4889    0.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0318   -0.2916    0.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5219    0.5188    3.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5817    0.4881    2.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0581    0.6273    0.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1282    1.3264   -2.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0050    1.2979   -5.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6075    0.8598   -5.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  2  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  2  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  2  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-03-17, 151👍, 0💬