Molecule FYI-1003294

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A

Molecule Summary:

ID: FYI-1003294
Names:
InChIKey: RLJQKMDDWVEIGY-UHFFFAOYSA-N
SMILES: COc3cccc(c2ncc(c1ccccc1C)o2)c3OC

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

Molecule ID: FYI-1003294 Edit

Molecule Structure InChIKey: RLJQKMDDWVEIGY-UHFFFAOYSA-N

Molecule Structure SMILES String: COc3cccc(c2ncc(c1ccccc1C)o2)c3OC

Download SDF Download SVG Structure in 2D SDF:

FYI-1003294
FYIcenter.com

 22 24  0  0  0  0  0  0  0  0999 V2000
    5.8273    3.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2599    4.8757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1273    5.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9946    4.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4273    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
    6.6502    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
    6.0807    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9036    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2959    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8652    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0424    2.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6118    3.8368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0042    3.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2575    1.5718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0806    0.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4124    7.6143    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
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
  8 22  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003294-3D
FYIcenter.com

 39 41  0  0  0  0  0  0  0  0999 V2000
    0.4117    2.2330    1.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7627    2.6497    1.4782 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7491    1.7278    1.7238 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5122    0.3466    1.6872 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5575   -0.5579    1.8431 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8571   -0.0878    1.9962 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1401    1.2914    2.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5543    1.6686    2.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5765    0.9215    2.4613 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6724    1.6970    2.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2888    2.9126    1.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000    4.0879    1.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2458    3.8873    0.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0048    4.9596    0.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5250    6.2557    0.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2941    6.4783    0.8344 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5241    5.4087    1.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2389    5.7330    2.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9241    2.8927    1.5836 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0654    2.2082    1.9270 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3965    3.5402    2.0186 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4469    4.4233    2.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2246    3.1026    1.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2195    1.8911    2.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1405    1.4689    0.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5235   -0.0623    1.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668   -1.6279    1.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6696   -0.8089    2.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6760    1.3474    2.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6403    2.8818    0.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9669    4.7798   -0.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1096    7.0953   -0.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9392    7.5022    0.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0663    6.8136    2.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2768    5.3671    3.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3836    5.3004    1.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9941    5.2867    2.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9074    3.9703    3.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7606    4.8027    1.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 20  2  0  0  0  0
  4  5  2  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  2  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  2  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  2  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  2  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
 17 18  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
$$$$

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2023-06-19, 2888👍, 0💬