Molecule FYI-1013433

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A

Molecule Summary:

ID: FYI-1013433
Names:
InChIKey: FFPCJIROWYLJHF-UHFFFAOYSA-N
SMILES: COc3ccc(NC(=O)CCc2nc1ccccc1o2)cc3C

Received at FYIcenter.com on: 2024-12-11

Molecule ID: FYI-1013433 Edit

Molecule Structure InChIKey: FFPCJIROWYLJHF-UHFFFAOYSA-N

Molecule Structure SMILES String: COc3ccc(NC(=O)CCc2nc1ccccc1o2)cc3C

Download SDF Download SVG Structure in 2D SDF:

FYI-1013433
FYIcenter.com

 23 25  0  0  0  0  0  0  0  0999 V2000
    7.9531    4.9959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9531    3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1655    2.8959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3779    3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5904    2.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8028    3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0152    2.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8028    4.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0152    5.6959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0152    7.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5904    5.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3779    4.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7407    2.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5282    3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3158    2.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369    3.4653    0.0000 N   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
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   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
    2.8000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1695    1.5036    0.0000 O   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  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 12 11  2  0  0  0  0
 12  4  1  0  0  0  0
 13  2  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 22 17  1  0  0  0  0
 23 22  1  0  0  0  0
 23 15  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013433-3D
FYIcenter.com

 41 43  0  0  0  0  0  0  0  0999 V2000
    2.7319   -0.0921    1.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1722   -0.4277   -0.0994 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0272   -0.6853   -1.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5430   -0.2278   -2.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2269   -0.4701   -3.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4203   -1.1891   -3.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1502   -1.4869   -4.7270 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7841   -1.1738   -6.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7379   -0.6292   -6.3772 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8020   -1.5536   -7.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565   -0.2980   -7.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9810    0.6274   -6.9082 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7327    0.3258   -5.8653 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0694    1.5540   -5.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8341    1.9054   -4.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0077    3.2696   -3.9546 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4322    4.2551   -4.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6616    3.9187   -5.8879 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5158    2.5586   -6.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8182    1.9668   -7.1415 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9142   -1.6416   -2.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2233   -1.4181   -1.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8015   -2.0169    0.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9536    0.4080    1.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5782    0.5964    1.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0017   -0.9928    1.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6084    0.3288   -2.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7894   -0.0819   -4.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0431   -1.9456   -4.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3035   -2.2369   -7.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6498   -2.0954   -6.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3934    0.2188   -8.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9174   -0.5772   -8.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2729    1.1402   -3.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5981    3.5650   -3.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5840    5.3049   -4.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2028    4.6648   -6.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8421   -2.2142   -2.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6357   -2.6914   -0.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0483   -2.6160    0.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1885   -1.2337    0.8042 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  1  0  0  0  0
  3 22  2  0  0  0  0
  4  5  2  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  2  0  0  0  0
  7  8  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  2  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  2  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 35  1  0  0  0  0
 17 18  2  0  0  0  0
 17 36  1  0  0  0  0
 18 19  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 38  1  0  0  0  0
 22 23  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-12-18, 1890👍, 0💬