Molecule FYI-1006021

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A

Molecule Summary:

ID: FYI-1006021
Names:
InChIKey: ODQWQRRAPPTVAG-GZTJUZNOSA-N
SMILES: CN(C)CC/C=C/2c1ccccc1COc3ccccc23

Received at FYIcenter.com on: 2023-11-24

Molecule ID: FYI-1006021 Edit

Molecule Structure InChIKey: ODQWQRRAPPTVAG-GZTJUZNOSA-N

Molecule Structure SMILES String: CN(C)CC/C=C/2c1ccccc1COc3ccccc23

Download SDF Download SVG Structure in 2D SDF:

FYI-1006021
FYIcenter.com

 21 23  0  0  0  0  0  0  0  0999 V2000
    9.5830    4.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3706    4.1259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1582    4.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9458    4.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7333    4.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5209    4.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3642    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6757    6.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    7.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3116    6.8191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    4.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5148    3.1987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2148    1.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5992    1.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6254    2.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9633    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2748    0.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2486    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9107    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3706    2.7259    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  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
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 12  7  1  0  0  0  0
 13 12  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
 16  6  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
 20 15  1  0  0  0  0
 21  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006021-3D
FYIcenter.com

 42 44  0     0  0  0  0  0  0999 V2000
   -2.6616   -0.8316    1.2019 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4813    1.0908    0.5258 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2852    0.3647   -0.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0253   -1.0929   -0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6513    0.9537   -0.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5727   -1.8957    0.6501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2041    0.6600   -0.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7974    1.1663   -0.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1178    1.6089    0.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4059   -1.2564    1.7252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7055    0.3428    0.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7324   -1.6867   -1.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3519   -3.2788    0.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9402    2.1402   -0.9277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9877    0.9190    0.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9492   -3.0648   -1.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4087   -3.8593   -0.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2143    2.7119   -0.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2394    2.1007   -0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3549    1.9754    1.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9953    0.9317   -0.8355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5176    0.6033   -1.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3029   -0.3275    0.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6803    2.2463   -0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0855    2.6142    0.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7436    1.6981    1.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6233   -1.9877    2.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8772   -0.4341    2.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1362   -1.0961   -2.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7729   -3.9132    1.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1776    2.6343   -1.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8031    0.4428    1.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5324   -3.5196   -2.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5753   -4.9326   -0.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4041    3.6263   -1.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2342    2.5354   -0.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4248    2.9764    0.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3651    1.5564    1.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9890    2.0758    2.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0675    0.7008   -0.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8653    1.8350   -1.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5385    0.0794   -1.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  9  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  2  0  0  0  0
  4  6  1  0  0  0  0
  4 12  2  0  0  0  0
  5 11  1  0  0  0  0
  5 14  2  0  0  0  0
  6 10  1  0  0  0  0
  6 13  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 29  1  0  0  0  0
 13 17  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
 15 19  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  2  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 19  2  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
M  END
$$$$

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2023-12-01, 1607👍, 0💬