Molecule FYI-1002392

A

Molecule Summary:

ID: FYI-1002392
Names:
InChIKey: NITDPUFIYQDBCA-UHFFFAOYSA-N
SMILES: CC(=O)C(O)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O

Received at FYIcenter.com on: 2023-03-13

Molecule ID: FYI-1002392 Edit

Molecule Structure InChIKey: NITDPUFIYQDBCA-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(=O)C(O)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O

Download SDF Download SVG Structure in 2D SDF:

FYI-1002392
FYIcenter.com

 25 24  0  0  0  0  0  0  0  0999 V2000
   14.5492    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  9  8  1  0  0  0  0
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 15 13  1  0  0  0  0
 16  8  1  0  0  0  0
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 20 19  1  0  0  0  0
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 23 22  2  0  0  0  0
 24 22  1  0  0  0  0
 25 21  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002392-3D
FYIcenter.com

 46 45  0  0  1  0  0  0  0  0999 V2000
    4.1892   -3.7999   -1.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4669   -3.1949   -0.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2984   -3.8806    0.0761 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619   -1.6845   -0.7043 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.0500   -1.2003   -1.8851 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9575   -0.7795    0.7147 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9545   -1.4656    2.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4632   -1.2070    1.9951 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7718    0.2266    1.8734 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9099    0.6711    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7360   -0.1006    0.7710 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0977    2.1748    1.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7945    2.7024    0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0076    2.4745   -1.2758 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.6812    3.1562   -1.2700 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7926    2.9905   -2.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0032    2.9861   -2.6323 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9378    3.4521   -3.4564 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2000   -1.7732    3.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6172   -2.2926    4.1779 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5767   -1.6594    3.1673 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3891   -2.3555    4.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8837   -2.0883    4.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1725   -3.7390   -2.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7314   -1.4789   -0.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5659   -0.9871    3.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8717   -1.7342    1.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2387    0.8680    2.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222    2.3953    2.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1399    2.6806    1.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7793    2.2256   -0.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0833   -2.0097    5.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3405   -0.4547    3.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 26  1  0  0  0  0
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  1 28  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  2  0  0  0  0
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 13 38  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 42  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
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 22 45  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 46  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-13, 423👍, 0💬