Molecule FYI-1004015

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A

Molecule Summary:

ID: FYI-1004015
Names:
InChIKey: AXOBRYLBAFCZPQ-UHFFFAOYSA-N
SMILES: Fc3cccc(CSc2nnc(c1cccnc1)o2)c3

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

Molecule ID: FYI-1004015 Edit

Molecule Structure InChIKey: AXOBRYLBAFCZPQ-UHFFFAOYSA-N

Molecule Structure SMILES String: Fc3cccc(CSc2nnc(c1cccnc1)o2)c3

Download SDF Download SVG Structure in 2D SDF:

FYI-1004015
FYIcenter.com

 20 22  0  0  0  0  0  0  0  0999 V2000
    8.8967    9.7204    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8967    8.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6843    7.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6843    6.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4719    5.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2594    6.2204    0.0000 S   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 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8312    5.0494    0.0000 N   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 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5695    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1326    0.0000 N   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
    2.7847    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8967    5.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1091    6.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1091    7.6204    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  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
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 11  7  1  0  0  0  0
 12 10  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
 17 12  1  0  0  0  0
 18  4  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 20  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004015-3D
FYIcenter.com

 30 32  0     0  0  0  0  0  0999 V2000
    1.2221   -1.6891   -0.2314 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0271    0.1442    1.9201 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2601   -0.4648   -0.0741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6274   -2.2354   -0.0765 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3273   -2.6995   -0.1506 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9191    0.6091    0.1764 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1085    0.3241   -0.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6384    0.0810   -0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8958    0.1163    0.8880 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6964    0.7592   -1.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5652    0.0725    0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5399   -0.9265   -0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2710    0.3435    0.8327 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0716    0.9868   -1.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5637   -1.6320   -0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8588    0.7790   -0.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2474    1.4258    0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9042   -0.2805    0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2639    2.3711    0.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5716    1.9152    0.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2338    0.5230    0.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1347    0.5826   -1.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4508   -0.2201    1.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0961    0.9238   -2.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5295    1.3254   -2.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9294    0.9559   -0.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2199    1.7784    0.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2242   -1.3183    0.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0400    3.4314    0.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4008    2.6121    0.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 15  1  0  0  0  0
  2 13  1  0  0  0  0
  3 12  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  2  0  0  0  0
  5 15  2  0  0  0  0
  6 18  1  0  0  0  0
  6 20  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 13  1  0  0  0  0
  9 23  1  0  0  0  0
 10 14  2  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  2  0  0  0  0
 13 16  2  0  0  0  0
 14 16  1  0  0  0  0
 14 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 19  2  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 20  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-08-17, 2759👍, 0💬