Molecule FYI-1013391

A

Molecule Summary:

ID: FYI-1013391
Names:
InChIKey: KKZJCURKCGIXPJ-UHFFFAOYSA-N
SMILES: COc3ccc(NC(=O)CCc2cc1ccccc1[nH]2)cc3

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

Molecule ID: FYI-1013391 Edit

Molecule Structure InChIKey: KKZJCURKCGIXPJ-UHFFFAOYSA-N

Molecule Structure SMILES String: COc3ccc(NC(=O)CCc2cc1ccccc1[nH]2)cc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1013391
FYIcenter.com

 22 24  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 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 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  7  1  0  0  0  0
 11 10  2  0  0  0  0
 11  4  1  0  0  0  0
 12  2  1  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
 16 15  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
 22 21  1  0  0  0  0
 22 14  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013391-3D
FYIcenter.com

 40 42  0  0  0  0  0  0  0  0999 V2000
    1.9293   -1.9887    1.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2341   -2.1116    1.6599 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6620   -1.0852    2.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9287    0.0493    2.7890 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4769    1.0308    3.6277 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7698    0.9082    4.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3716    1.8667    4.9980 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250    3.0751    5.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7380    3.5268    5.0477 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6799    3.8725    6.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8991    4.0306    7.6805 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4685    5.0202    8.6490 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2221    4.8492    9.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2483    6.0913   10.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7542    6.5085   11.7452 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5309    7.8233   12.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8307    8.7224   11.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3372    8.3372   10.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5559    7.0147    9.7172 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1512    6.3580    8.5763 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5010   -0.2392    3.8104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9517   -1.2235    2.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7108   -2.9074    0.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8850   -1.1536    0.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1671   -1.8857    1.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9208    0.2112    2.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8483    1.8841    3.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3047    1.6453    5.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8780    4.8458    5.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6495    3.3952    6.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8191    3.0523    8.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8663    4.3356    7.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6240    3.9103   10.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2852    5.8116   12.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8968    8.1400   13.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6527    9.7349   11.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7836    9.0366    9.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5955    6.7835    7.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5081   -0.3908    4.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5354   -2.1062    2.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  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 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5 27  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 28  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 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  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
 13 33  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
 20 38  1  0  0  0  0
 21 22  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
M  END
$$$$

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2024-12-18, 804👍, 0💬