Molecule FYI-1009944

A

Molecule Summary:

ID: FYI-1009944
Names:
InChIKey: CZXPYCADSFGDOE-UHFFFAOYSA-N
SMILES: COc1ccccc1N4CCN(CCc3ccc2OCOc2c3)CC4.Cl

Received at FYIcenter.com on: 2024-05-20

Molecule ID: FYI-1009944 Edit

Molecule Structure InChIKey: CZXPYCADSFGDOE-UHFFFAOYSA-N

Molecule Structure SMILES String: COc1ccccc1N4CCN(CCc3ccc2OCOc2c3)CC4.Cl

Download SDF Download SVG Structure in 2D SDF:

FYI-1009944
FYIcenter.com

 26 28  0  0  0  0  0  0  0  0999 V2000
    5.0361   10.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1362   11.2435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7574   11.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8575   12.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4788   11.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8999    9.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2786    9.6848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1786    8.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6998    7.2968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5995    6.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9784    6.4674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4572    7.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5573    8.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8782    5.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3994    4.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2993    3.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6780    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5779    2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0991    0.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7204    0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8205    1.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2023    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3629    0.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9771    2.1287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3982    6.2076    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  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
  8  3  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 14  9  1  0  0  0  0
 15 12  1  0  0  0  0
 16 15  1  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 20  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 25 19  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1009944-3D
FYIcenter.com

 51 53  0  0  0  0  0  0  0  0999 V2000
    1.9364   -3.9124   -2.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8567   -3.1890   -1.5455 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4391   -2.0004   -1.8471 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2539   -1.3826   -3.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9023   -0.1830   -3.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7395    0.4145   -2.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9324   -0.1806   -1.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2865   -1.3914   -0.8797 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5050   -2.0076    0.4060 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4755   -2.7988    1.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2837   -2.2832    2.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5655   -2.2387    3.2479 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0660   -3.6117    3.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3416   -3.6306    4.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1561   -2.8806    5.6790 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9632   -1.7478    5.9588 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7879   -1.0264    7.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8021   -1.4605    8.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4458   -0.9323    9.2025 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4002   -1.7010    9.7075 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1758   -2.7173    8.7815 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0351   -2.5398    7.7756 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1757   -3.2898    6.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5132   -1.3590    2.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7779   -1.8758    1.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1668   -0.7594   -2.2900 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6573   -4.8040   -1.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3689   -4.2501   -3.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0189   -3.3144   -2.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6193   -1.8323   -3.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7616    0.2840   -4.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2429    1.3449   -2.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5794    0.3344   -0.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7763   -3.8649    1.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4794   -2.7163    0.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5404   -2.9147    3.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8576   -1.2555    2.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2784   -4.1864    2.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2750   -4.1743    4.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1792   -3.2018    3.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6156   -4.6843    4.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7174   -1.4225    5.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3936   -0.1580    7.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4882   -1.0756    9.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6826   -2.1331   10.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5430   -4.1504    6.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4604   -1.2391    3.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0757   -0.3348    2.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2659   -2.8680    1.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5042   -1.2242    0.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2607    0.5224   -2.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  4 30  1  0  0  0  0
  5  6  1  0  0  0  0
  5 31  1  0  0  0  0
  6  7  2  0  0  0  0
  6 32  1  0  0  0  0
  7  8  1  0  0  0  0
  7 33  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 12  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 15  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  2  0  0  0  0
 16 17  2  0  0  0  0
 16 42  1  0  0  0  0
 17 18  1  0  0  0  0
 17 43  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 46  1  0  0  0  0
 24 25  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 26 51  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-05-29, 1073👍, 0💬