Molecule FYI-1003003

A

Molecule Summary:

ID: FYI-1003003
Names:
InChIKey: KTEIFNKAUNYNJU-GFCCVEGCSA-N
SMILES: C[C@@H](Oc3cc(c2cnn(C1CCNCC1)c2)cnc3N)c4c(Cl)ccc(F)c4Cl

Received at FYIcenter.com on: 2023-05-06

Molecule ID: FYI-1003003 Edit

Molecule Structure InChIKey: KTEIFNKAUNYNJU-GFCCVEGCSA-N

Molecule Structure SMILES String: C[C@@H](Oc3cc(c2cnn(C1CCNCC1)c2)cnc3N)c4c(Cl)ccc(F)c4Cl

Download SDF Download SVG Structure in 2D SDF:

FYI-1003003
FYIcenter.com

 30 33  0  0  1  0  0  0  0  0999 V2000
   10.1091    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1091    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8966    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6842    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4718    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2593    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0469    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7679    2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8311    3.2710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5311    4.4834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9617    5.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    5.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8228    8.3204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    8.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7846    6.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9005    4.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2593    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4718    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6842    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8966    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3215    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5340    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5340    0.7000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.7464    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7464    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5340    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5340    6.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3215    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1091    4.9000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  1  1  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  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  1  0  0  0  0
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 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 16 11  1  0  0  0  0
 17 10  1  0  0  0  0
 17  7  2  0  0  0  0
 18  6  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 20  4  1  0  0  0  0
 21 20  1  0  0  0  0
 22  2  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 23  1  0  0  0  0
 26 25  2  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 27  2  0  0  0  0
 29 22  1  0  0  0  0
 30 29  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003003-3D
FYIcenter.com

 52 55  0     1  0  0  0  0  0999 V2000
   -2.3827    0.9514    2.6113 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.7086    1.7695   -2.6109 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7524    3.3547    2.1900 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3546   -0.7214   -0.8802 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1450   -0.8210   -0.1106 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8931    1.2551   -0.2046 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5334   -2.1014   -0.2132 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9139   -3.7158    0.6449 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1774   -3.1226    0.2446 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1533    0.2441   -0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9524    0.3128   -1.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1027    0.1550    1.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0043    1.4202   -1.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1485    1.2689    1.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7967   -0.6541   -0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2612   -1.9181   -0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3767   -2.7687   -0.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1389   -2.2016    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0806   -1.2986   -0.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6061   -3.3860    0.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4352   -1.6021   -0.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8537    0.2550    0.0347 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7967   -2.8128    0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9624    1.4736   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2981    0.5909   -0.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2627    1.8469    1.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8524    2.2068   -1.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4393    2.9723    1.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0291    3.3323   -1.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9087   -0.2005    1.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5452    0.4706   -1.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6041    1.5811    0.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9541   -0.1349    0.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9267    3.9218   -2.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8029   -2.7141   -0.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4266   -4.0140    0.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6812    4.5910   -0.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 40  1  0  0  0  0
  7 17  2  0  0  0  0
  8 20  2  0  0  0  0
  8 23  1  0  0  0  0
  9 23  1  0  0  0  0
  9 50  1  0  0  0  0
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 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
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 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
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 15 16  2  0  0  0  0
 15 41  1  0  0  0  0
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 20 44  1  0  0  0  0
 21 23  2  0  0  0  0
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 22 45  1  0  0  0  0
 24 26  1  0  0  0  0
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 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 30  2  0  0  0  0
 29 49  1  0  0  0  0
 30 52  1  0  0  0  0
M  END
$$$$

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2023-05-31, 3938👍, 0💬