Molecule FYI-1004747

A

Molecule Summary:

ID: FYI-1004747
Names:
InChIKey: BPRHUIZQVSMCRT-MDZDMXLPSA-N
SMILES: CC(C)c2nc(N(C)S(C)(=O)=O)nc(c1ccc(F)cc1)c2/C=C/C(O)CC(O)CC(=O)O

Received at FYIcenter.com on: 2023-09-23

Molecule ID: FYI-1004747 Edit

Molecule Structure InChIKey: BPRHUIZQVSMCRT-MDZDMXLPSA-N

Molecule Structure SMILES String: CC(C)c2nc(N(C)S(C)(=O)=O)nc(c1ccc(F)cc1)c2/C=C/C(O)CC(O)CC(=O)O

Download SDF Download SVG Structure in 2D SDF:

FYI-1004747
FYIcenter.com

 33 34  0  0  0  0  0  0  0  0999 V2000
    7.2747    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    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    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8492    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2492    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 N   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
   10.9119    5.6000    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
   12.1244    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   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  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  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  2  0  0  0  0
 12  9  2  0  0  0  0
 13  6  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 18  1  0  0  0  0
 21 20  2  0  0  0  0
 21 15  1  0  0  0  0
 22 14  2  0  0  0  0
 22  4  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
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 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 28  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  2  0  0  0  0
 33 31  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004747-3D
FYIcenter.com

 61 62  0     1  0  0  0  0  0999 V2000
    5.7316    0.3786   -1.4346 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0202   -5.0497    0.4196 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9307    2.9913    0.0078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3711    0.9281    1.2283 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1746    0.3925   -1.2779 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0244    1.5988   -1.7750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2229   -0.2997   -1.7881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8306    1.5752   -0.5680 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3701    1.2621    0.4719 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0085   -0.3537   -0.0473 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7732   -1.0589    0.2196 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7590    2.9656    0.9997 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6067    0.6981   -0.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0812    0.5698    0.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6707    1.6394    0.3718 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0981    0.9809   -0.1699 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4940   -0.7202    0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3226    0.9112    1.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2272    1.2782    0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0682    3.8710   -0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4791    3.4948    2.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0190    0.0120   -0.9149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6461   -0.0336    0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5813   -1.8435    0.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4909   -1.7101    0.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3397   -2.5630    1.6371 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 33  1  0  0  0  0
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  4 50  1  0  0  0  0
  7 29  1  0  0  0  0
  7 61  1  0  0  0  0
  8 29  2  0  0  0  0
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 13 15  1  0  0  0  0
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 23 29  1  0  0  0  0
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 25 27  2  0  0  0  0
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 31 33  2  0  0  0  0
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 32 60  1  0  0  0  0
M  END
$$$$

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2023-10-05, 1268👍, 0💬