Molecule FYI-1014335

A

Molecule Summary:

ID: FYI-1014335
Names:
InChIKey: CMVUHWGCOHKPBG-SFHVURJKSA-N
SMILES: COc4ccc(CNc2nc(N1CCCC[C@H]1CCO)nc3c2ncn3C(C)C)cc4

Received at FYIcenter.com on: 2025-04-03

Molecule ID: FYI-1014335 Edit

Molecule Structure InChIKey: CMVUHWGCOHKPBG-SFHVURJKSA-N

Molecule Structure SMILES String: COc4ccc(CNc2nc(N1CCCC[C@H]1CCO)nc3c2ncn3C(C)C)cc4

Download SDF Download SVG Structure in 2D SDF:

FYI-1014335
FYIcenter.com

 31 34  0  0  1  0  0  0  0  0999 V2000
   10.5022    8.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1328    8.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7002   10.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1960    7.6693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8037    7.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2342    6.5367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2747    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    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  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 14  1  0  0  0  0
 18 17  2  0  0  0  0
 18 11  1  0  0  0  0
 19  8  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 22 23  1  1  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 22  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 29 21  1  0  0  0  0
 30 20  1  0  0  0  0
 31 30  2  0  0  0  0
 31  7  1  0  0  0  0
 31  4  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1014335-3D
FYIcenter.com

 63 66  0  0  1  0  0  0  0  0999 V2000
    5.3783   -0.9401   -0.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8802   -0.1126    0.2547 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7836    1.2237   -0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1294    1.8234   -1.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    3.2038   -1.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5030    4.0101   -0.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4411    5.5172   -0.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2486    5.8932   -1.9026 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6378    7.1989   -2.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9694    7.4427   -3.5323 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4154    8.6555   -3.9360 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8053    8.8067   -5.2569 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6911    7.6952   -6.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9671    9.5365   -6.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5646    9.9894   -5.6676 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8346   10.7616   -6.7805 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4635   11.2664   -6.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8602   11.9776   -7.4306 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1072    9.4911   -1.8652 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6875    8.2818   -1.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3806   12.5715   -1.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 31  2  0  0  0  0
  4  5  2  0  0  0  0
  4 35  1  0  0  0  0
  5  6  1  0  0  0  0
  5 36  1  0  0  0  0
  6  7  1  0  0  0  0
  6 30  2  0  0  0  0
  7  8  1  0  0  0  0
  7 37  1  0  0  0  0
  7 38  1  0  0  0  0
  8  9  1  0  0  0  0
  8 39  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  2  0  0  0  0
 10 11  2  0  0  0  0
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 31 63  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2025-04-11, 1417👍, 0💬