Molecule FYI-1003335

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A

Molecule Summary:

ID: FYI-1003335
Names:
InChIKey: QWCQWBMRPSORFD-UHFFFAOYSA-N
SMILES: COC(C)C(C)NC(C)C(O)Nc1ccccc1

Received at FYIcenter.com on: 2023-06-01

Molecule ID: FYI-1003335 Edit

Molecule Structure InChIKey: QWCQWBMRPSORFD-UHFFFAOYSA-N

Molecule Structure SMILES String: COC(C)C(C)NC(C)C(O)Nc1ccccc1

Download SDF Download SVG Structure in 2D SDF:

FYI-1003335
FYIcenter.com

 18 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6376    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    7.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248   10.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    8.4001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    7.0001    0.0000 C   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  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003335-3D
FYIcenter.com

 42 42  0  0  1  0  0  0  0  0999 V2000
    1.0117   -2.2076    0.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4260   -2.0897    0.5904 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8397   -0.9043    1.2948 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.3362   -0.9104    2.7440 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4051   -0.7716    1.1933 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8080    0.5984    1.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -1.9078    1.8749 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5415   -2.0605    1.7215 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2974   -0.9978    2.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9661   -3.5157    2.1844 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.2871   -4.4410    1.3476 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3859   -3.7860    1.9927 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9925   -4.9458    2.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2943   -6.0211    3.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9521   -7.2051    3.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3208   -7.3371    3.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0365   -6.2825    2.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3740   -5.1022    2.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7915   -2.9835   -0.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5615   -1.2686    0.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5688   -2.5154    1.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4010   -0.0434    0.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6180   -1.8318    3.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2433   -0.8531    2.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7127   -0.0563    3.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6601   -0.8149    0.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9076    0.5772    2.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0653    1.3662    1.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7500    0.9410    1.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6396   -2.7648    1.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7960   -1.9720    0.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7808   -0.7604    3.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4096   -0.0807    1.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3128   -1.2905    2.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6604   -3.6696    3.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0229   -4.8075    0.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9810   -2.9898    2.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2227   -5.9680    3.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3847   -8.0211    3.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8272   -8.2638    3.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1032   -6.3816    2.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9502   -4.3042    1.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 22  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  2  0  0  0  0
 14 38  1  0  0  0  0
 15 16  1  0  0  0  0
 15 39  1  0  0  0  0
 16 17  2  0  0  0  0
 16 40  1  0  0  0  0
 17 18  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-06-19, 1395👍, 0💬