Molecule FYI-1004127

A

Molecule Summary:

ID: FYI-1004127
Names:
InChIKey: CSTDSVVCQOQNIL-UHFFFAOYSA-N
SMILES: NC5(C(=O)N2CCc1ccccc1C2)CCN(c3ncnc4[nH]ccc34)CC5

Received at FYIcenter.com on: 2023-08-15

Molecule ID: FYI-1004127 Edit

Molecule Structure InChIKey: CSTDSVVCQOQNIL-UHFFFAOYSA-N

Molecule Structure SMILES String: NC5(C(=O)N2CCc1ccccc1C2)CCN(c3ncnc4[nH]ccc34)CC5

Download SDF Download SVG Structure in 2D SDF:

FYI-1004127
FYIcenter.com

 28 32  0  0  0  0  0  0  0  0999 V2000
    3.6373    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   13.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3058   13.0326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4829   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3058   10.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  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
 13  8  1  0  0  0  0
 14 13  1  0  0  0  0
 14  5  1  0  0  0  0
 15  2  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  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
 25 24  2  0  0  0  0
 26 25  1  0  0  0  0
 26 18  1  0  0  0  0
 26 22  2  0  0  0  0
 27 17  1  0  0  0  0
 28 27  1  0  0  0  0
 28  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004127-3D
FYIcenter.com

 52 56  0     0  0  0  0  0  0999 V2000
   -0.7083    1.8466    2.0918 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9507    0.1690   -0.0749 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4952    0.9459    0.9042 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3118    2.6859   -1.0254 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0059   -1.9107    0.4990 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5777   -0.3404   -0.5495 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040   -2.2736    0.2866 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4764    1.7535   -0.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8897    2.3923    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3022    0.4408   -1.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8648    1.4212    0.6826 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6803   -0.5121   -0.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2296    1.5257    1.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0762    0.2457    2.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3778    1.1250   -0.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0959   -0.6283    0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5725   -1.1347    1.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3868    0.0197   -0.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4946   -1.0497    0.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3682   -0.1418   -0.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2417    0.0675   -1.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4311   -2.0659    0.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4462   -1.0059   -0.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8843    1.0820   -0.8045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1801   -0.9415   -1.7825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2728   -2.0086   -0.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1418   -2.6382    0.5912 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2476    0.9308   -0.9440 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3369    2.7180   -0.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7963    3.2936    0.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2311   -0.1131   -1.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0893    0.6667   -2.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8349    1.9221    0.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5687    1.1939    1.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2533   -0.9009    0.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8412   -1.3670   -1.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8987    0.8653    2.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8518    1.1718   -1.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9141    2.0686   -0.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0866   -1.5972    2.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7222   -1.7727    1.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1775    0.8922   -2.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5104   -2.9070    0.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3339    1.9794   -1.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8359   -0.8964   -2.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9995   -2.7973   -1.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0206   -3.6511    0.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5113   -0.7271   -0.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0105    1.6132   -1.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 16  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  8  1  0  0  0  0
  4 37  1  0  0  0  0
  4 38  1  0  0  0  0
  5 16  2  0  0  0  0
  5 27  1  0  0  0  0
  6 23  1  0  0  0  0
  6 28  1  0  0  0  0
  6 51  1  0  0  0  0
  7 23  1  0  0  0  0
  7 27  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 14 17  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 18  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  2  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 45  1  0  0  0  0
 22 26  1  0  0  0  0
 22 46  1  0  0  0  0
 24 28  2  0  0  0  0
 24 47  1  0  0  0  0
 25 26  2  0  0  0  0
 25 48  1  0  0  0  0
 26 49  1  0  0  0  0
 27 50  1  0  0  0  0
 28 52  1  0  0  0  0
M  END
$$$$

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2023-08-25, 2280👍, 0💬