Molecule FYI-1007009

A

Molecule Summary:

ID: FYI-1007009
Names:
InChIKey: PEQLQNYIWQCHHM-UHFFFAOYSA-N
SMILES: C=CC(=O)Nc3cc(N)nc(Sc2c(OC)nc(C1CCN(C)CC1)nc2OC)n3

Received at FYIcenter.com on: 2024-01-24

Molecule ID: FYI-1007009 Edit

Molecule Structure InChIKey: PEQLQNYIWQCHHM-UHFFFAOYSA-N

Molecule Structure SMILES String: C=CC(=O)Nc3cc(N)nc(Sc2c(OC)nc(C1CCN(C)CC1)nc2OC)n3

Download SDF Download SVG Structure in 2D SDF:

FYI-1007009
FYIcenter.com

 30 32  0  0  0  0  0  0  0  0999 V2000
    4.8499    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    2.8000    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
    8.4871    4.9000    0.0000 S   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
    7.2747    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5494    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.7000    0.0000 N   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
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    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  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
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 10  3  1  0  0  0  0
 11 10  1  0  0  0  0
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 14 13  1  0  0  0  0
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 16 14  2  0  0  0  0
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 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 19  1  0  0  0  0
 22 21  2  0  0  0  0
 23 17  2  0  0  0  0
 23 12  1  0  0  0  0
 24  5  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 27  1  0  0  0  0
 30 29  1  0  0  0  0
 30 24  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007009-3D
FYIcenter.com

 55 57  0  0  0  0  0  0  0  0999 V2000
    2.9215    2.3149   -3.5959 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9542    1.1451   -2.9344 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1922    0.7084   -2.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2325    1.3550   -2.3598 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9919   -0.4126   -1.4550 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0067   -1.0493   -0.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6300   -2.0459    0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6356   -2.6552    0.8840 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3717   -3.7276    1.7286 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9187   -2.3578    0.7091 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2026   -1.4398   -0.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8871   -1.2982   -0.7662 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4401   -2.9771   -0.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3846   -3.9753   -1.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7879   -3.7139   -2.7341 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7855   -4.8477   -3.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9313   -5.2013   -1.3588 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5488   -5.4435   -0.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5550   -6.5602   -0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0106   -7.2176   -1.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0697   -8.3111   -1.8897 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6648   -9.2570   -0.8385 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869  -10.2090   -1.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1006   -8.5716    0.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1153   -7.6087    0.9313 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5501   -4.6104    0.8430 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0301   -3.3857    0.6629 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1819   -2.5028    1.7191 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8389   -3.0749    2.8591 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2898   -0.7376   -0.9075 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0294    2.6497   -4.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7921    2.9662   -3.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1953   -7.8542   -2.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1487  -10.8505   -2.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8262   -9.7010   -1.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3115  -10.8708   -0.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8506   -9.3102    1.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1746   -8.0446    0.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7669   -2.3669    3.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3590   -4.0045    3.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  2  3  1  0  0  0  0
  2 33  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 34  1  0  0  0  0
  6  7  1  0  0  0  0
  6 30  2  0  0  0  0
  7  8  2  0  0  0  0
  7 35  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 11  2  0  0  0  0
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 12 13  1  0  0  0  0
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 20 21  1  0  0  0  0
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 20 43  1  0  0  0  0
 21 22  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
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 24 25  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
 29 55  1  0  0  0  0
M  END
$$$$

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2024-01-31, 947👍, 0💬