Molecule FYI-1008261

A

Molecule Summary:

ID: FYI-1008261
Names:
InChIKey: VMXUWOKSQNHOCA-UKTHLTGXSA-N
SMILES: CN/C(=C\\N(=O)=O)NCCSCc1ccc(CN(C)C)o1

Received at FYIcenter.com on: 2024-04-26

Molecule ID: FYI-1008261 Edit

Molecule Structure InChIKey: VMXUWOKSQNHOCA-UKTHLTGXSA-N

Molecule Structure SMILES String: CN/C(=C\N(=O)=O)NCCSCc1ccc(CN(C)C)o1

Download SDF Download SVG Structure in 2D SDF:

FYI-1008261
FYIcenter.com

 21 21  0  0  0  0  0  0  0  0999 V2000
   10.3625    2.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5750    2.9877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5750    4.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7874    5.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9998    4.3877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2122    5.0877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9998    2.9877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3625    5.0877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1501    4.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9377    5.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7253    4.3877    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5128    5.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3004    4.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0215    4.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0846    3.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7846    2.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1541    2.9954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.2790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2534    0.0000    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  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
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  8  3  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
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 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 19  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1008261-3D
FYIcenter.com

 43 43  0     0  0  0  0  0  0999 V2000
    0.3766    2.2916   -1.0988 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5877    0.3402    0.6973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3511   -2.2879    1.1144 O   0  5  0  0  0  0  0  0  0  0  0  0
   -6.0019   -0.8671    1.4418 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1451   -2.2203   -0.4347 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5082    1.0472   -0.7266 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6287   -1.0136   -1.2995 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8285   -1.1440    1.1515 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.1950   -1.4422    0.8147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8946   -0.0197    0.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5348    1.6782    0.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1733    2.3087    0.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6765    1.0739    0.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7936    2.1765    0.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1814    3.1069   -0.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1294    2.1674    0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7614   -2.5334   -0.7748 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9349   -3.4392   -0.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3669    0.0037   -0.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9622   -0.0649    0.8358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1151   -1.1621   -2.6403 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5390   -1.8713    1.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2100   -1.4876    1.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5630    1.7641    1.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7209   -3.1201   -1.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2567   -3.1088    0.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1788   -1.6273   -0.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9148   -4.0184   -1.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9870   -3.2013   -0.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1132    0.9895   -1.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2638   -1.7480   -1.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9077    0.6599    1.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4078   -0.3119   -3.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5178   -2.0720   -3.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0237   -1.2413   -2.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  8  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
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  6 19  1  0  0  0  0
  6 38  1  0  0  0  0
  7 19  1  0  0  0  0
  7 21  1  0  0  0  0
  7 39  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 13  2  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
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 13 26  1  0  0  0  0
 14 29  1  0  0  0  0
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 15 27  1  0  0  0  0
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 19 20  2  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
M  END
$$$$

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2024-07-11, 994👍, 0💬