Molecule FYI-1001076

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A

Molecule Summary:

ID: FYI-1001076
SMILES: CC(C)C1=NC(=NC(=C1/C=C/[C@H](C[C@H](CC(=O)O)O)O)C2=CC=C(C=C2)F)N(C)S(=O)(=O)C

Received at FYIcenter.com on: 2021-11-26

Molecule ID: FYI-1001076 Edit

Molecule Structure SMILES String: CC(C)C1=NC(=NC(=C1/C=C/[C@H](C[C@H](CC(=O)O)O)O)C2=CC=C(C=C2)F)N(C)S(=O)(=O)C

Download SDF Download SVG Structure in 2D SDF:

FYI-1001076
FYIcenter.com

 33 34  0  0  1  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
   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
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    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
    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
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   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
    9.6995    7.7000    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
   10.9119    9.8000    0.0000 F   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
   15.2492    0.8876    0.0000 O   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
   15.7616    2.8000    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  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
  9  4  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 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
 17 16  2  0  0  0  0
 18 16  1  0  0  0  0
 14 19  1  6  0  0  0
 12 20  1  6  0  0  0
 21  8  1  0  0  0  0
 22 21  2  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  2  0  0  0  0
 26 21  1  0  0  0  0
 27 24  1  0  0  0  0
 28  6  1  0  0  0  0
 29 28  1  0  0  0  0
 30 28  1  0  0  0  0
 31 30  2  0  0  0  0
 32 30  2  0  0  0  0
 33 30  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1001076-3D
FYIcenter.com

 61 62  0  0  1  0  0  0  0  0999 V2000
   -1.4011   -1.6230   -5.7569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5281   -0.3181   -4.9586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1673    0.9144   -5.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9230   -0.1735   -4.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9335   -0.2686   -5.2624 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1714   -0.2403   -4.7753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5268    0.0156   -3.5204 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5108    0.1772   -2.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1610    0.0495   -3.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0702    0.0675   -2.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7512   -1.0444   -1.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7576   -1.0957   -0.2190 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6915   -1.3337   -0.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2898   -0.1340   -1.4150 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6233   -0.4132   -2.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7599   -0.6810   -1.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6801   -0.6264    0.0614 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9147   -0.9606   -1.7989 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3953    0.9973   -0.5549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1552   -2.1768    0.6269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9768    0.5148   -1.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1796   -0.0254   -0.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6678    0.3279    0.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9491    1.2123    1.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7555    1.7506    0.8535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    1.4191   -0.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4255    1.5659    2.5008 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2027   -0.3846   -5.7071 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7286    0.7730   -6.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7570   -1.9132   -5.9981 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2010   -1.9759   -7.3798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8372   -2.9071   -5.4744 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7348   -2.2326   -1.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 34  1  0  0  0  0
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  1 36  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 37  1  0  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
  3 40  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
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 12 20  1  0  0  0  0
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 15 16  1  0  0  0  0
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 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
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 21 22  2  0  0  0  0
 21 26  1  0  0  0  0
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 22 52  1  0  0  0  0
 23 24  2  0  0  0  0
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 28 29  1  0  0  0  0
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 29 56  1  0  0  0  0
 29 57  1  0  0  0  0
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 30 31  2  0  0  0  0
 30 32  2  0  0  0  0
 30 33  1  0  0  0  0
 33 59  1  0  0  0  0
 33 60  1  0  0  0  0
 33 61  1  0  0  0  0
M  END
$$$$

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2022-04-13, 2739👍, 0💬