Molecule FYI-1013392

A

Molecule Summary:

ID: FYI-1013392
Names:
InChIKey: JTZRDGXGSOMPIK-UHFFFAOYSA-N
SMILES: CN(C)c3ccc(NC(=O)CCc2cc1ccccc1[nH]2)cc3

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

Molecule ID: FYI-1013392 Edit

Molecule Structure InChIKey: JTZRDGXGSOMPIK-UHFFFAOYSA-N

Molecule Structure SMILES String: CN(C)c3ccc(NC(=O)CCc2cc1ccccc1[nH]2)cc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1013392
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
   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 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2276    4.9959    0.0000 C   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 C   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 N   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  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 11  7  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-1013392-3D
FYIcenter.com

 44 46  0  0  0  0  0  0  0  0999 V2000
    1.6783    0.7544    0.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8313    0.1220    0.0880 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6267   -0.7780    0.9166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3792    0.6643   -1.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8963    1.8501   -1.6452 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4133    2.3831   -2.8398 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4332    1.7388   -3.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9761    2.1989   -4.7603 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5487    3.2960   -5.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6087    4.0345   -5.2054 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3602    3.5783   -6.7514 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0068    4.9522   -6.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6128    5.5140   -7.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9282    5.5968   -8.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9904    6.5276   -9.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0401    7.1133  -10.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7451    8.0988  -11.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4277    8.4830  -11.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3680    7.8909  -10.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6822    6.9255   -9.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8620    6.2300   -8.7598 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9455    0.5647   -2.9766 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4264    0.0430   -1.7726 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3205    0.1725    1.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8362    0.8166    0.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9255    1.7570    1.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1130   -1.0246    1.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5858   -0.3226    1.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8039   -1.7290    0.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0962    2.4117   -1.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9774    3.3118   -3.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7236    1.6400   -5.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6623    3.5529   -7.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1129    2.8038   -6.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7775    4.9037   -5.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2685    5.6799   -6.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7786    5.1454   -7.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0719    6.8384   -9.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5543    8.5804  -11.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2197    9.2615  -12.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3435    8.1981  -10.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8593    6.3492   -8.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7450    0.0173   -3.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8514   -0.8895   -1.4109 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
  2  4  1  0  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4  5  1  0  0  0  0
  4 23  2  0  0  0  0
  5  6  2  0  0  0  0
  5 30  1  0  0  0  0
  6  7  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  2  0  0  0  0
  8  9  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  2  0  0  0  0
 13 21  1  0  0  0  0
 14 15  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  2  0  0  0  0
 16 17  2  0  0  0  0
 16 38  1  0  0  0  0
 17 18  1  0  0  0  0
 17 39  1  0  0  0  0
 18 19  2  0  0  0  0
 18 40  1  0  0  0  0
 19 20  1  0  0  0  0
 19 41  1  0  0  0  0
 20 21  1  0  0  0  0
 21 42  1  0  0  0  0
 22 23  1  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-12-18, 759👍, 0💬