Molecule FYI-1003819

A

Molecule Summary:

ID: FYI-1003819
Names:
InChIKey: IAFYGNBLSQXSRK-UHFFFAOYSA-N
SMILES: Cc3nc(SCC(=O)N(CC1=CCSC1)c2ccccc2)[nH+]c([O-])c3CCC(=O)O

Received at FYIcenter.com on: 2023-07-28

Molecule ID: FYI-1003819 Edit

Molecule Structure InChIKey: IAFYGNBLSQXSRK-UHFFFAOYSA-N

Molecule Structure SMILES String: Cc3nc(SCC(=O)N(CC1=CCSC1)c2ccccc2)[nH+]c([O-])c3CCC(=O)O

Download SDF Download SVG Structure in 2D SDF:

FYI-1003819
FYIcenter.com

 30 32  0  0  0  0  0  0  0  0999 V2000
   10.7029    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7029    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9153    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3402    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5526    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5526    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7650    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9153    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7029    4.9000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.4905    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4905    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    4.9000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8531    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2158    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    4.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.5166    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    2.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    4.9000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  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
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  8  6  2  0  0  0  0
  9  3  1  0  0  0  0
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 20 19  2  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
 23 19  1  0  0  0  0
 24 17  1  0  0  0  0
 25 24  2  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 28 27  1  0  0  0  0
 29 28  2  0  0  0  0
 29 24  1  0  0  0  0
 30  9  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003819-3D
FYIcenter.com

 53 55  0     0  0  0  0  0  0999 V2000
    3.5052    3.5794   -1.8548 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3360   -2.4895   -0.7536 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5324   -2.4959   -0.5315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7711    0.8878   -1.7745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0982    2.8730    1.5523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1061    1.3975    0.1502 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9418   -0.4081    0.4440 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8329   -2.4518    0.1656 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1908   -0.6938   -1.2727 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3851    0.8494    0.9660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9304    1.9956    0.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6904    2.0577   -1.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    3.0040    0.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1033    4.0674   -0.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3789   -0.6092    0.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6254   -1.1107   -0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1122   -1.9708    0.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7727    1.0818    0.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0028   -2.8010    1.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3706   -1.5953   -0.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.9758    3.3098    1.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 14  1  0  0  0  0
  2 19  1  0  0  0  0
  2 24  1  0  0  0  0
  3 16  2  0  0  0  0
  4 25  2  0  0  0  0
  5 30  1  0  0  0  0
  5 53  1  0  0  0  0
  6 30  2  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
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 20 26  1  0  0  0  0
 21 30  1  0  0  0  0
 21 42  1  0  0  0  0
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 22 44  1  0  0  0  0
 23 28  2  0  0  0  0
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 26 47  1  0  0  0  0
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 27 50  1  0  0  0  0
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 28 51  1  0  0  0  0
 29 52  1  0  0  0  0
M  END
$$$$

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2023-08-09, 2673👍, 0💬