Molecule FYI-1002529

A

Molecule Summary:

ID: FYI-1002529
Names:
InChIKey: QEUZOONRNCDYSZ-KRWDZBQOSA-O
SMILES: CCN(Cc1ccccc1Oc2ccc(Cl)c(Cl)c2)C(=O)C[C@H](C)C3CC[NH2+]CC3

Received at FYIcenter.com on: 2023-04-08

Molecule ID: FYI-1002529 Edit

Molecule Structure InChIKey: QEUZOONRNCDYSZ-KRWDZBQOSA-O

Molecule Structure SMILES String: CCN(Cc1ccccc1Oc2ccc(Cl)c(Cl)c2)C(=O)C[C@H](C)C3CC[NH2+]CC3

Download SDF Download SVG Structure in 2D SDF:

FYI-1002529
FYIcenter.com

 30 32  0  0  1  0  0  0  0  0999 V2000
   13.3368    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 N   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
    3.6373    4.2000    0.0000 O   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
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    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    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
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   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  3  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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 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
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  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  1  0  0  0  0
 26 25  1  0  0  0  0
 26 21  1  0  0  0  0
 20 27  1  6  0  0  0
 28 16  1  0  0  0  0
 29 28  1  0  0  0  0
 30  7  2  0  0  0  0
 30  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002529-3D
FYIcenter.com

 61 63  0  0  1  0  0  0  0  0999 V2000
    6.3280   -2.5285   -0.7004 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8588   -1.1089   -0.8807 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9036   -0.2276    0.2954 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7679   -0.8022    1.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9203   -1.6230    2.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5909   -2.4736    3.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5607   -3.2112    3.9478 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8937   -3.0793    3.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2461   -2.2352    2.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2690   -1.5551    1.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6256   -0.7839    0.7016 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7084   -1.1701   -0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0079   -2.4997   -0.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1943   -2.8077   -1.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0549   -1.7861   -1.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5341   -2.2371   -2.2389 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.7050   -0.4514   -1.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6956    0.8705   -1.7455 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.5278   -0.1458   -0.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2157    1.1156    0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5201    1.5071   -1.0784 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472    2.1048    1.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3912    3.6075    0.8775 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2899    4.1313   -0.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8169    3.9620    0.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9770    3.4955    1.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1355    4.3332    2.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2730    5.7733    2.1277 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.1435    6.3081    1.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0089    5.4731    0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2375   -3.0131   -1.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3359   -2.5404   -0.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8544   -1.4099    1.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5748   -0.0107    2.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4487   -3.8490   -1.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  1 33  1  0  0  0  0
  2  3  1  0  0  0  0
  2 34  1  0  0  0  0
  2 35  1  0  0  0  0
  3  4  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
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  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  2  0  0  0  0
  6 38  1  0  0  0  0
  7  8  1  0  0  0  0
  7 39  1  0  0  0  0
  8  9  2  0  0  0  0
  8 40  1  0  0  0  0
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 25 26  1  0  0  0  0
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 30 60  1  0  0  0  0
 30 61  1  0  0  0  0
M  END
$$$$

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2023-04-13, 469👍, 0💬