Molecule FYI-1006201

A

Molecule Summary:

ID: FYI-1006201
Names:
InChIKey: DZIINALKEGPRJI-UHFFFAOYSA-O
SMILES: [NH3+]CC(CS)C(=O)NCC(=O)NCC(=O)NC(Cc1c[nH]cn1)C(=O)O

Received at FYIcenter.com on: 2023-12-01

Molecule ID: FYI-1006201 Edit

Molecule Structure InChIKey: DZIINALKEGPRJI-UHFFFAOYSA-O

Molecule Structure SMILES String: [NH3+]CC(CS)C(=O)NCC(=O)NCC(=O)NC(Cc1c[nH]cn1)C(=O)O

Download SDF Download SVG Structure in 2D SDF:

FYI-1006201
FYIcenter.com

 26 26  0  0  0  0  0  0  0  0999 V2000
    7.2747    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0408    2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9775    3.2710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2775    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9082    4.1923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    4.2000    0.0000 O   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
    3.6374    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6374    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  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  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 13  9  1  0  0  0  0
 14  7  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  2  0  0  0  0
 17  5  2  0  0  0  0
 18  2  1  0  0  0  0
 19 18  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 21  1  0  0  0  0
 25 24  1  0  0  0  0
 26 20  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006201-3D
FYIcenter.com

 49 49  0  0  1  0  0  0  0  0999 V2000
    8.9090    1.5544   -2.8738 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.3544    0.7546   -4.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0854   -0.0196   -3.5882 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5271   -0.8455   -4.7555 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1081    0.1770   -6.2018 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4313   -0.9214   -2.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5380   -0.8392   -1.8693 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4290   -1.7026   -1.9006 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6695   -2.6148   -0.7877 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0700   -3.9929   -1.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2395   -4.7931   -1.7348 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4245   -4.2074   -1.3978 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9782   -5.4583   -1.8879 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5019   -5.3497   -1.9748 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0989   -4.2984   -1.7371 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1384   -6.5083   -2.3312 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6045   -6.6518   -2.4197 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.3089   -6.4509   -1.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8879   -7.4540   -0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8763   -7.3864    0.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8544   -8.6211    1.4584 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8484   -9.3648    0.8854 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4946   -8.6821   -0.0280 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8843   -8.0314   -3.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9835   -8.7896   -3.3977 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1812   -8.3066   -3.2984 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7745    2.0401   -3.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1594    0.9028   -2.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2522    2.2491   -2.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1575    0.0790   -4.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1660    1.4797   -4.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3268    0.6923   -3.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6169   -1.3792   -4.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2565   -1.6002   -5.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0006    0.7527   -5.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426   -1.8226   -2.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7398   -2.7126   -0.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4420   -2.2179   -0.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0855   -3.4661   -1.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5649   -5.6717   -2.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6989   -6.2549   -1.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6061   -7.3552   -2.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9462   -5.8935   -3.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1207   -5.4444   -0.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3975   -6.5201   -1.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1769   -6.6062    1.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2124   -8.9401    2.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0357  -10.3938    1.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8348   -7.6984   -2.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  2 30  1  0  0  0  0
  2 31  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 32  1  0  0  0  0
  4  5  1  0  0  0  0
  4 33  1  0  0  0  0
  4 34  1  0  0  0  0
  5 35  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 36  1  0  0  0  0
  9 10  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 39  1  0  0  0  0
 13 14  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 42  1  0  0  0  0
 17 18  1  0  0  0  0
 17 24  1  0  0  0  0
 17 43  1  0  0  0  0
 18 19  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 20  2  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 20 46  1  0  0  0  0
 21 22  1  0  0  0  0
 21 47  1  0  0  0  0
 22 23  2  0  0  0  0
 22 48  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 49  1  0  0  0  0
M  END
$$$$

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2023-12-10, 1697👍, 0💬