Molecule FYI-1012286

A

Molecule Summary:

ID: FYI-1012286
Names:
InChIKey: ALGDHWVALRSLBT-UHFFFAOYSA-N
SMILES: COc3cc(OC)c2c(=O)c(OC)c(c1ccc(OC)c(OC)c1)oc2c3

Received at FYIcenter.com on: 2024-08-22

Molecule ID: FYI-1012286 Edit

Molecule Structure InChIKey: ALGDHWVALRSLBT-UHFFFAOYSA-N

Molecule Structure SMILES String: COc3cc(OC)c2c(=O)c(OC)c(c1ccc(OC)c(OC)c1)oc2c3

Download SDF Download SVG Structure in 2D SDF:

FYI-1012286
FYIcenter.com

 27 29  0  0  0  0  0  0  0  0999 V2000
   12.1244    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    9.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    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
    2.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 O   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
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   10.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745   11.1999    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  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  6  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
 13 11  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 15  9  1  0  0  0  0
 16 14  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 19 13  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 17  1  0  0  0  0
 23 22  1  0  0  0  0
 24 10  1  0  0  0  0
 25 24  1  0  0  0  0
 26  4  1  0  0  0  0
 27 26  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1012286-3D
FYIcenter.com

 47 49  0     0  0  0  0  0  0999 V2000
   -0.4083    0.9389    0.1361 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6512   -2.5429    0.7216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4890   -1.6728    0.2588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6357    3.0234   -0.4253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1192   -2.7344    0.5654 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6700    0.2592   -1.8769 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8757    0.8896    0.5469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4166   -0.4226    0.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7710    0.8044    0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3595   -0.1976    0.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1391   -1.4375    0.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8046    0.0869    0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6081   -1.6305    0.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8096   -0.4992    0.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5157    1.9649   -0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9067    1.8926   -0.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5521    0.6629   -0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5677    0.0395   -0.7799 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4106    0.4029    1.6035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9357    0.3080   -0.7305 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5409    0.6240    0.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7783    0.6713    1.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0359   -3.1491   -0.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7348   -2.4124   -0.9357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0534    2.8785   -0.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2545   -0.9958   -2.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2748    2.2477    0.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0152    2.9240   -0.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6303    0.5481   -0.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1025   -0.1946   -1.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291    0.4440    2.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2433    0.9163    2.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6330   -4.0346   -0.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1613   -3.4831   -1.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6517   -2.4947   -1.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0872   -3.4088   -0.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5138   -1.9187   -1.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3551    2.2571   -1.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4777   -1.7526   -2.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9519   -1.3211   -1.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8071   -0.8726   -3.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8474    2.8767    1.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9684    2.6168   -0.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3651    2.2956    0.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 23  1  0  0  0  0
  3 14  1  0  0  0  0
  3 24  1  0  0  0  0
  4 16  1  0  0  0  0
  4 25  1  0  0  0  0
  5 13  2  0  0  0  0
  6 20  1  0  0  0  0
  6 26  1  0  0  0  0
  7 21  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 14 17  2  0  0  0  0
 15 16  2  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  1  0  0  0  0
 18 30  1  0  0  0  0
 19 22  2  0  0  0  0
 19 31  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 32  1  0  0  0  0
 23 33  1  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
 24 38  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
M  END
$$$$

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2024-09-12, 1073👍, 0💬