Molecule FYI-1004569

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A

Molecule Summary:

ID: FYI-1004569
Names:
InChIKey: UNUFAKVELQBHIA-UHFFFAOYSA-N
SMILES: Fc1ccccc1CSc4nnc(c3ccc2OCCOc2c3)o4

Received at FYIcenter.com on: 2023-09-14

Molecule ID: FYI-1004569 Edit

Molecule Structure InChIKey: UNUFAKVELQBHIA-UHFFFAOYSA-N

Molecule Structure SMILES String: Fc1ccccc1CSc4nnc(c3ccc2OCCOc2c3)o4

Download SDF Download SVG Structure in 2D SDF:

FYI-1004569
FYIcenter.com

 24 27  0  0  0  0  0  0  0  0999 V2000
    8.8968    6.5319    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8968    7.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1092    8.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1092   10.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8968   10.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6844   10.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6844    8.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4720    7.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2594    8.6319    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0470    7.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7681    8.5013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8312    7.4609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5312    6.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9007    6.5396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    4.9695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5695    4.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    2.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7848    3.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0382    1.4252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4688    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0765    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2535    1.1326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  7  2  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 14 10  1  0  0  0  0
 15 13  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 20 15  1  0  0  0  0
 21 19  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 24 18  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004569-3D
FYIcenter.com

 37 40  0     0  0  0  0  0  0999 V2000
    2.7207    1.6424    0.1939 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6731    0.0566   -2.1019 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8327    0.6930    0.0109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4458   -2.1607   -0.1193 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1610    0.7067    0.1143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9930    2.6229    0.1283 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3532    2.9349    0.1646 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5920    0.1113    0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4047   -1.2722   -0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8624   -0.2506    0.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6699   -1.5196   -0.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1998    0.4321    0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4890    0.9648    0.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1155   -1.8045   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0135   -0.9505    0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0578    1.3123    0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4452   -0.5225    0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9853   -0.1625    0.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9887    1.7864    0.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2203   -0.3909   -0.9632 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0238   -0.9888    1.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5742   -0.7254   -0.9349 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3778   -1.3234    1.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1529   -1.1917    0.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8435   -0.4507    1.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8230    0.2134    0.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4858   -2.2222   -0.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6464   -1.3138   -1.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6486    2.0405    0.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9616   -2.8798   -0.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0235   -1.3995    0.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5248   -0.5809   -0.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4669   -0.6108    1.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4326   -1.0949    2.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1775   -0.6226   -1.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8285   -1.6861    2.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2071   -1.4520    0.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5 16  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  2  0  0  0  0
  7 19  2  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  2  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 34  1  0  0  0  0
 22 24  1  0  0  0  0
 22 35  1  0  0  0  0
 23 24  2  0  0  0  0
 23 36  1  0  0  0  0
 24 37  1  0  0  0  0
M  END
$$$$

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2023-09-23, 1158👍, 0💬