Molecule FYI-1003287

A

Molecule Summary:

ID: FYI-1003287
Names:
InChIKey: DHPYYEQJGQVLLU-UHFFFAOYSA-N
SMILES: COc3cccc(c2cnc(c1cccc(OC)c1OC)o2)c3OC

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

Molecule ID: FYI-1003287 Edit

Molecule Structure InChIKey: DHPYYEQJGQVLLU-UHFFFAOYSA-N

Molecule Structure SMILES String: COc3cccc(c2cnc(c1cccc(OC)c1OC)o2)c3OC

Download SDF Download SVG Structure in 2D SDF:

FYI-1003287
FYIcenter.com

 25 27  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
    0.7495    8.4797    0.0000 O   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
   11.0805    0.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7899    9.4164    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
  9 22  1  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003287-3D
FYIcenter.com

 44 46  0     0  0  0  0  0  0999 V2000
   -0.2354    0.1749   -0.0480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2276   -1.4502   -0.2731 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5649    1.6844   -0.0618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8772   -1.8360    0.3863 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6936   -0.0091    0.3906 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9165    1.8400   -1.0562 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5021    0.9214   -0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1179    1.1557   -0.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0892   -0.1975   -0.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9606    0.6591   -0.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0193   -0.3732    0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3622    0.3347   -0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3242    2.0117    0.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3586   -0.5774    0.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4150    2.1638   -0.9983 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8986   -1.5790   -0.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4447   -0.5147    0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6635    1.8076    0.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1807    0.5130    0.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9811   -2.4284    0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2542   -1.8962    0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1705   -1.8779   -1.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4380    2.3761    1.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2554   -1.9555    0.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7437   -0.9473    0.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9208   -2.0250   -0.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8321   -3.5042    0.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0468   -2.6164    0.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4620   -2.7081   -1.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1523   -2.2303   -1.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8239   -1.0709   -2.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5651    3.4453    0.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4491    2.2163    1.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2149    2.0521    1.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4980   -3.0233    0.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4486   -1.5935    1.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9022   -1.4776   -0.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5831   -1.5183    1.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6648   -0.3718    0.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 22  1  0  0  0  0
  3 12  1  0  0  0  0
  3 23  1  0  0  0  0
  4 14  1  0  0  0  0
  4 24  1  0  0  0  0
  5 17  1  0  0  0  0
  5 25  1  0  0  0  0
  6 10  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  7 13  1  0  0  0  0
  8 15  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
  9 16  1  0  0  0  0
 11 14  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 13 26  1  0  0  0  0
 14 19  2  0  0  0  0
 15 27  1  0  0  0  0
 16 20  2  0  0  0  0
 16 28  1  0  0  0  0
 17 21  2  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 21  1  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
M  END
$$$$

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2023-06-19, 2614👍, 0💬