Molecule FYI-1003305

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A

Molecule Summary:

ID: FYI-1003305
Names:
InChIKey: MRSRNZMDSLHKAB-UHFFFAOYSA-N
SMILES: COc1ccccc1c3cnc(c2cccc(OC)c2OC)s3

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

Molecule ID: FYI-1003305 Edit

Molecule Structure InChIKey: MRSRNZMDSLHKAB-UHFFFAOYSA-N

Molecule Structure SMILES String: COc1ccccc1c3cnc(c2cccc(OC)c2OC)s3

Download SDF Download SVG Structure in 2D SDF:

FYI-1003305
FYIcenter.com

 23 25  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 S   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
   10.2576    1.5718    0.0000 O   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
    4.7439    7.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0042    3.9832    0.0000 C   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
  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
 16 19  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003305-3D
FYIcenter.com

 40 42  0     0  0  0  0  0  0999 V2000
    0.5857   -0.9129   -0.6116 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5194    1.6074    0.4265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1544    1.0929   -0.2024 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4330    1.9647    0.2939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1827    0.0392    1.6657 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9993   -0.7243    0.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6128   -0.4865    0.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7911   -0.3516    0.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1855   -0.4186    0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9145    0.3272    0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4191   -2.0272   -0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2496    0.0758   -0.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9619    0.7375    0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1957    0.1159    1.6244 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7532   -1.6606   -0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7541   -2.2785   -0.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6693   -1.2270   -0.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3061    0.6518   -0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0975   -1.7463   -0.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8739   -0.5900   -0.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0718    2.3829   -0.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4983    0.7485   -0.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8616    2.6797   -0.7991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7288   -2.8665   -0.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7206    0.5270    2.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1722   -2.5777   -0.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0805   -3.2938   -0.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6887   -1.4977   -0.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9178    1.5478   -0.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5405   -2.7133   -0.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9208   -0.6569   -0.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7714    3.3668   -0.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2088    1.9166   -1.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8798    2.5167   -1.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0790    1.6769   -0.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5712    0.3337   -1.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9444    0.0912    0.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6299    2.9188   -1.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0556    2.1067   -1.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4451    3.6150   -0.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2 21  1  0  0  0  0
  3 12  1  0  0  0  0
  3 22  1  0  0  0  0
  4 13  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  2  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  2  0  0  0  0
  9 13  1  0  0  0  0
  9 15  2  0  0  0  0
 10 12  1  0  0  0  0
 11 16  2  0  0  0  0
 11 24  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  2  0  0  0  0
 14 25  1  0  0  0  0
 15 19  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 20  1  0  0  0  0
 18 29  1  0  0  0  0
 19 20  2  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
M  END
$$$$

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2023-06-19, 2491👍, 0💬