Molecule FYI-1007107

A

Molecule Summary:

ID: FYI-1007107
Names:
InChIKey: KTYYUTCINLAXEK-KSSFIOAISA-N
SMILES: C[C@H]1[C@@H](C(=O)NCCS)CN1C(=O)c3cccc(Oc2ccccc2)c3

Received at FYIcenter.com on: 2024-01-30

Molecule ID: FYI-1007107 Edit

Molecule Structure InChIKey: KTYYUTCINLAXEK-KSSFIOAISA-N

Molecule Structure SMILES String: C[C@H]1[C@@H](C(=O)NCCS)CN1C(=O)c3cccc(Oc2ccccc2)c3

Download SDF Download SVG Structure in 2D SDF:

FYI-1007107
FYIcenter.com

 26 28  0  0  1  0  0  0  0  0999 V2000
    6.0622   12.4799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   11.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374   12.4799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250   11.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   12.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.7799    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   10.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8598    9.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8397    9.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2397    9.3900    0.0000 C   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
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  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  2  1  6  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
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 13 12  1  0  0  0  0
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 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 22 17  1  0  0  0  0
 23 15  2  0  0  0  0
 23 11  1  0  0  0  0
 24 10  2  0  0  0  0
 25  9  1  0  0  0  0
 25  7  1  0  0  0  0
 25 26  1  6  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007107-3D
FYIcenter.com

 48 50  0  0  1  0  0  0  0  0999 V2000
    2.7487    0.0752   -1.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4803   -0.1011    0.0564 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3004   -1.1283    0.8785 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8926   -2.3427    0.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7497   -2.2739   -0.7459 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3829   -3.5641    0.5358 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8509   -4.8121   -0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1247   -5.3462    0.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8408   -5.7588    2.3650 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2388    0.0370    1.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1301    0.9129    0.8785 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9926    2.2553    1.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8467    2.8806    1.7701 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7706    2.9783    0.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    2.3361    0.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5672    3.0082    0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4694    4.3591   -0.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7053    5.0604    0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8374    6.4241   -0.1379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2481    7.2520    0.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2819    6.9973    0.9819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3657    7.8730    1.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3888    9.0426    0.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3252    9.3400   -0.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2585    8.4456   -0.6525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8405    4.3603    0.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3096   -0.7586   -1.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7482   -3.6169    1.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0480   -4.6427   -1.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0329   -5.5376    0.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9334   -4.6103    0.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4547   -6.2534    0.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5764   -4.5070    2.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1888    7.6420    1.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5645    8.6810   -1.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7739    4.8963    0.6098 H   0  0  0  0  0  0  0  0  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 11  1  0  0  0  0
  2  1  1  0  0  0  0
  2 30  1  1  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 31  1  1  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 32  1  0  0  0  0
  7  8  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8  9  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 11  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
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 14 15  1  0  0  0  0
 14 26  2  0  0  0  0
 15 16  2  0  0  0  0
 15 40  1  0  0  0  0
 16 17  1  0  0  0  0
 16 41  1  0  0  0  0
 17 18  2  0  0  0  0
 17 42  1  0  0  0  0
 18 19  1  0  0  0  0
 18 26  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  2  0  0  0  0
 21 22  2  0  0  0  0
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 22 23  1  0  0  0  0
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 23 24  2  0  0  0  0
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 24 25  1  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
M  END
$$$$

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2024-02-11, 1831👍, 0💬