Molecule FYI-1003295

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A

Molecule Summary:

ID: FYI-1003295
Names:
InChIKey: QWHMTKSHPVFPHE-UHFFFAOYSA-N
SMILES: COc3cccc(c2ncc(c1ccccc1O)o2)c3OC

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

Molecule ID: FYI-1003295 Edit

Molecule Structure InChIKey: QWHMTKSHPVFPHE-UHFFFAOYSA-N

Molecule Structure SMILES String: COc3cccc(c2ncc(c1ccccc1O)o2)c3OC

Download SDF Download SVG Structure in 2D SDF:

FYI-1003295
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 O   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-1003295-3D
FYIcenter.com

 37 39  0     0  0  0  0  0  0999 V2000
    0.7442    0.4273    0.0993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7127   -1.7567    0.0721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1197   -0.4729   -0.3300 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9510   -2.1153   -0.2522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0752   -1.4486    1.0610 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6080    0.3591    0.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3396   -0.2810    0.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7624   -0.3928    0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7944   -0.3826    0.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1097    0.1127    0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9840    0.2485   -0.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6752    1.7523    0.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2927   -1.5198    0.9933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0512    1.6416   -0.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8968    2.3935    0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1451   -0.7654   -0.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3372    1.4888    0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4081   -0.2675   -0.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6002    1.9869   -0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6357    1.1088   -0.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4676   -2.3784   -1.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3258    0.2617   -0.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7950    2.3659    0.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8262   -2.3780    1.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9637    2.2078   -0.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9487    3.4784    0.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5513    2.1967    0.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2246   -0.9393   -0.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7782    3.0583   -0.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6191    1.4967   -0.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3945   -3.4576   -1.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2948   -2.1839   -1.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5276   -2.0270   -1.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2782    0.8766   -1.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5959    0.8446    0.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1261   -0.4696   -0.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7829   -2.5559   -0.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  1  0  0  0  0
  2 21  1  0  0  0  0
  3 11  1  0  0  0  0
  3 22  1  0  0  0  0
  4 16  1  0  0  0  0
  4 37  1  0  0  0  0
  5  7  2  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 16  1  0  0  0  0
 10 17  2  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 27  1  0  0  0  0
 18 20  1  0  0  0  0
 18 28  1  0  0  0  0
 19 20  2  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-06-19, 3236👍, 0💬