Molecule FYI-1003286

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A

Molecule Summary:

ID: FYI-1003286
Names:
InChIKey: ZWYPHLKPNOBJJL-UHFFFAOYSA-N
SMILES: COc1ccccc1c3cnc(c2c(OC)cccc2OC)o3

Received at FYIcenter.com on: 2023-05-31

Molecule ID: FYI-1003286 Edit

Molecule Structure InChIKey: ZWYPHLKPNOBJJL-UHFFFAOYSA-N

Molecule Structure SMILES String: COc1ccccc1c3cnc(c2c(OC)cccc2OC)o3

Download SDF Download SVG Structure in 2D SDF:

FYI-1003286
FYIcenter.com

 23 25  0  0  0  0  0  0  0  0999 V2000
    5.8272    3.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2598    4.8757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1272    5.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9945    4.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4272    3.5441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6631    5.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6501    2.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3720    6.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0405    7.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911    4.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6227    4.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0806    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9035    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2958    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8651    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0423    2.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6116    3.8368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0041    3.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4124    7.6144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7439    7.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6883    0.9863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8654    2.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
  1  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  6 12  1  0  0  0  0
  6  8  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  7 17  1  0  0  0  0
  7 13  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  1  0  0  0  0
 13 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003286-3D
FYIcenter.com

 40 42  0  0  0  0  0  0  0  0999 V2000
    0.5616    0.7044   -0.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8305    0.4394   -1.0172 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    1.3975   -0.9102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5852    2.6704   -0.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6316    3.5876   -0.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9115    3.2375   -0.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1429    1.9710   -1.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0978    1.0450   -1.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3204   -0.2302   -2.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5268   -1.0293   -2.8687 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2088   -2.1492   -3.2573 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4058   -2.0209   -2.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5413   -2.9701   -2.7613 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6604   -3.8748   -3.8541 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7422   -3.7865   -4.8751 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1184   -4.3224   -6.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6694   -4.8514   -3.8641 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5806   -4.9394   -2.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5004   -4.0456   -1.7632 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5039   -3.0548   -1.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3978   -2.1907   -0.6603 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5872   -1.9640    0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5533   -0.8413   -1.9959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0435   -0.2020   -0.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0498    1.5078   -0.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6457    0.9301    0.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6042    2.9827   -0.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4414    4.5811    0.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7234    3.9508   -0.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1463    1.7205   -1.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5065   -0.8566   -3.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3220   -4.0962   -6.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2151   -5.4125   -6.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0410   -3.8563   -6.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7532   -5.5820   -4.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3446   -5.7126   -2.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2164   -4.1675   -0.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4212   -1.0978    0.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4373   -1.7356   -0.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8078   -2.8205    0.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  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 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  2  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
  9 10  2  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  2  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 15 16  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  1  0  0  0  0
 17 35  1  0  0  0  0
 18 19  2  0  0  0  0
 18 36  1  0  0  0  0
 19 20  1  0  0  0  0
 19 37  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
M  END
$$$$

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2023-06-19, 1689👍, 0💬