Molecule FYI-1005820

A

Molecule Summary:

ID: FYI-1005820
Names:
InChIKey: YDFSYIQMOSGVKY-UHFFFAOYSA-N
SMILES: CCOC(=O)CCCn1nc3c(cc1=O)CCc2ccccc23

Received at FYIcenter.com on: 2023-11-17

Molecule ID: FYI-1005820 Edit

Molecule Structure InChIKey: YDFSYIQMOSGVKY-UHFFFAOYSA-N

Molecule Structure SMILES String: CCOC(=O)CCCn1nc3c(cc1=O)CCc2ccccc23

Download SDF Download SVG Structure in 2D SDF:

FYI-1005820
FYIcenter.com

 23 25  0  0  0  0  0  0  0  0999 V2000
   14.5493    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.8000    0.0000 C   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  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 14  9  1  0  0  0  0
 15 14  2  0  0  0  0
 16 12  1  0  0  0  0
 17 16  1  0  0  0  0
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 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 23 18  1  0  0  0  0
 23 11  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005820-3D
FYIcenter.com

 43 45  0     0  0  0  0  0  0999 V2000
   -1.8150    3.9409    0.0423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8569   -2.3781   -0.6915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5973   -1.7650    0.6925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3810    1.6996    0.4687 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4904    0.6676    0.5246 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7682    2.4358   -0.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3616    1.2514   -0.9999 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2977    2.2584   -0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7554    0.9158    0.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9969   -0.0421   -0.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7404   -0.2035    0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7562    1.3321    0.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4045    3.2454   -0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5220    0.8871   -0.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0303    2.9971    0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8910   -1.1207   -0.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4001   -1.4269    0.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9279   -0.3471   -1.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5491   -2.3352    0.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3070   -2.4867    0.8612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8564   -1.5541   -0.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6881   -3.5878    0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5502   -4.3839   -0.5477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9823    3.3588   -0.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2502    2.5288    0.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4510    1.3688   -1.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9927    1.2249   -2.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2647    2.2063    1.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7580    0.5626    1.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7012    4.2623   -0.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5515    1.7073   -1.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5600    0.6786   -0.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8606   -1.0213   -0.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4391   -1.5733    1.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9295   -0.1169   -1.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5524   -0.6223   -2.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2506   -3.1640    0.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0437   -3.4327    1.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4523   -3.3390    1.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6127   -4.1748    0.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3131   -5.2567    0.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8234   -4.7295   -1.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3451   -3.7716   -0.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3 21  2  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 15  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 10  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  2  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  1  0  0  0  0
 13 30  1  0  0  0  0
 14 18  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 16 19  1  0  0  0  0
 16 33  1  0  0  0  0
 17 20  1  0  0  0  0
 17 34  1  0  0  0  0
 18 21  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  2  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 22 23  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-11-23, 636👍, 0💬