Molecule FYI-1006812

A

Molecule Summary:

ID: FYI-1006812
Names:
InChIKey: YRWJOKVTWAFWTK-NRFANRHFSA-N
SMILES: CN(C)CCSSCCNC(=O)[C@H]3CCCN(C(=O)c2cccc(Oc1ccccc1)c2)C3

Received at FYIcenter.com on: 2024-01-18

Molecule ID: FYI-1006812 Edit

Molecule Structure InChIKey: YRWJOKVTWAFWTK-NRFANRHFSA-N

Molecule Structure SMILES String: CN(C)CCSSCCNC(=O)[C@H]3CCCN(C(=O)c2cccc(Oc1ccccc1)c2)C3

Download SDF Download SVG Structure in 2D SDF:

FYI-1006812
FYIcenter.com

 33 35  0  0  1  0  0  0  0  0999 V2000
   12.1244    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   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
    6.0621    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   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
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5492    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3989    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3989    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.4000    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  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 13  2  1  1  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  1  0  0  0  0
 18 17  1  0  0  0  0
 18 13  1  0  0  0  0
 19 15  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  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 22  2  0  0  0  0
 31 30  1  0  0  0  0
 32 31  2  0  0  0  0
 32 20  1  0  0  0  0
 33 19  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006812-3D
FYIcenter.com

 66 68  0  0  1  0  0  0  0  0999 V2000
   10.8920    5.9252   11.8662 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5322    4.8609   12.6437 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8215    5.3408   13.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6738    3.6557   12.6408 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2821    2.4561   13.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2863    0.9212   13.2795 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.0780    0.6096   11.2566 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.8009    0.2521   10.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8847   -0.0691    9.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4732    1.0295    8.4075 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3452    2.0397    8.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5156    2.0483    8.4272 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7356    3.1267    7.1831 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5996    3.8574    7.9285 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1213    5.1046    7.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3048    6.0056    6.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2436    5.2427    6.0139 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5735    5.4489    4.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4597    4.8108    4.1012 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8580    6.4685    3.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5627    7.1988    2.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9258    8.2153    2.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5854    8.5152    2.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8561    7.7167    3.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5397    7.9106    3.6407 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6319    8.3096    2.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7310    8.0058    1.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7769    8.5000    0.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3732    2.6753   14.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2905    2.2386   13.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1687   -0.6005   11.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4179    1.1260   10.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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  3 39  1  0  0  0  0
  4  5  1  0  0  0  0
  4 40  1  0  0  0  0
  4 41  1  0  0  0  0
  5  6  1  0  0  0  0
  5 42  1  0  0  0  0
  5 43  1  0  0  0  0
  6  7  1  0  0  0  0
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 31 63  1  0  0  0  0
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 33 65  1  0  0  0  0
 33 66  1  0  0  0  0
M  END
$$$$

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2024-01-24, 845👍, 0💬