Molecule FYI-1005848

A

Molecule Summary:

ID: FYI-1005848
Names:
InChIKey: JPUPGUAOZOOVEF-UHFFFAOYSA-N
SMILES: Cc3nc(c1ccc(Cl)cc1)cc(C(=O)N2CCOCC2)c3CN

Received at FYIcenter.com on: 2023-11-17

Molecule ID: FYI-1005848 Edit

Molecule Structure InChIKey: JPUPGUAOZOOVEF-UHFFFAOYSA-N

Molecule Structure SMILES String: Cc3nc(c1ccc(Cl)cc1)cc(C(=O)N2CCOCC2)c3CN

Download SDF Download SVG Structure in 2D SDF:

FYI-1005848
FYIcenter.com

 24 26  0  0  0  0  0  0  0  0999 V2000
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.4000    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
    4.8499    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   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  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  8  1  0  0  0  0
 11 10  2  0  0  0  0
 11  5  1  0  0  0  0
 12  4  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 21 16  1  0  0  0  0
 22 13  2  0  0  0  0
 22  2  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005848-3D
FYIcenter.com

 44 46  0     0  0  0  0  0  0999 V2000
    6.6717    1.9882   -0.0868 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.1043    2.9517   -1.0345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3693   -0.1672    2.3962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9587    0.7763    0.3415 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2914   -1.8849   -0.4311 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9756   -2.7223   -1.2246 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7610    0.9302   -1.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1464    1.4507    0.8635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8702    2.3986   -1.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1860    2.8970    0.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1653    0.0091    1.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9852   -0.6592    0.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0648   -1.9447    0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2313    0.0141    0.6248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0918   -2.5079   -0.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3300   -0.6368    0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3552   -2.6945    0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6249   -0.0002    0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0681   -3.8860   -0.9838 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7918    1.1960   -0.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7094   -0.5815    0.7032 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0431    1.8108   -0.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9608    0.0332    0.6622 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1276    1.2294   -0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3095    1.0171    1.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2130   -3.7180    0.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0783   -2.2638    0.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4536   -3.9058   -1.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0919   -4.2288   -1.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3737   -4.6122   -0.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8833   -3.1819   -1.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4266   -3.2916   -1.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9607    1.6628   -1.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5980   -1.5119    1.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1588    2.7420   -1.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7968   -0.4307    1.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  2  0  0  0  0
  6 17  1  0  0  0  0
  6 39  1  0  0  0  0
  6 40  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 14 33  1  0  0  0  0
 15 19  1  0  0  0  0
 16 18  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 22  1  0  0  0  0
 20 41  1  0  0  0  0
 21 23  2  0  0  0  0
 21 42  1  0  0  0  0
 22 24  2  0  0  0  0
 22 43  1  0  0  0  0
 23 24  1  0  0  0  0
 23 44  1  0  0  0  0
M  END
$$$$

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2023-12-29, 1567👍, 0💬