Molecule FYI-1001126

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Molecule Summary:

ID: FYI-1001126
SMILES: OC(=O)[C@@H]1N2C(=O)[C@H]([C@H]2SC1(C)C)NC(=O)c1cccc(c1)c1cc(=O)c2c(o1)cccc2

Received at FYIcenter.com on: 2022-01-23

Molecule ID: FYI-1001126 Edit

Molecule Structure SMILES String: OC(=O)[C@@H]1N2C(=O)[C@H]([C@H]2SC1(C)C)NC(=O)c1cccc(c1)c1cc(=O)c2c(o1)cccc2

Download SDF Download SVG Structure in 2D SDF:

FYI-1001126
FYIcenter.com

 33 37  0  0  1  0  0  0  0  0999 V2000
   12.5479   11.2641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1498   11.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5143   12.5848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3873   10.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9892   10.0900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6369   10.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9369   11.6647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6269    8.7377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8010    7.9751    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8890    8.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8790    7.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2413    9.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   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
    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 O   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
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  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  2  1  1  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
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  9  5  1  0  0  0  0
  9 10  1  6  0  0  0
 11 10  1  0  0  0  0
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 13 11  1  0  0  0  0
  8 14  1  6  0  0  0
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 22 17  1  0  0  0  0
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 29 23  1  0  0  0  0
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 31 30  2  0  0  0  0
 32 31  1  0  0  0  0
 33 32  2  0  0  0  0
 33 27  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1001126-3D
FYIcenter.com

 53 57  0  0  1  0  0  0  0  0999 V2000
   -0.3381   -3.0730    2.5056 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1132   -4.1200    3.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3726   -4.4175    4.3181 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2717   -4.8773    2.5775 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6260   -4.3485    1.2408 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8020   -3.6488    1.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2708   -2.8188    1.8689 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2842   -4.4887   -0.0736 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0355   -5.3489    0.2154 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2379   -6.9091    1.1567 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9943   -6.3832    2.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2584   -7.1566    3.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4029   -6.7117    1.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6251   -5.1404    0.0771 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1285   -5.9482   -0.9232 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5409   -6.1058   -1.9890 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4378   -6.6171   -0.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8987   -6.9050    0.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1205   -7.5609    0.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8869   -7.9363   -0.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4418   -7.6662   -1.6177 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2099   -7.0027   -1.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2754   -8.0010   -2.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7199   -8.3716   -3.9556 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5790   -8.4679   -5.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1065   -8.4648   -6.2701 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0180   -8.5649   -4.8873 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4818   -8.2683   -3.6083 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6453   -7.8440   -2.6025 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8362   -8.4186   -3.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7082   -8.8965   -4.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2363   -9.1853   -5.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8883   -9.0040   -5.8868 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8450   -6.7586   -2.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6621   -8.5380   -4.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2120   -8.1912   -2.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7590   -9.0519   -4.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9153   -9.5636   -6.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5117   -9.2317   -6.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  4  5  1  0  0  0  0
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  4 35  1  1  0  0  0
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  5  9  1  0  0  0  0
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  6  8  1  0  0  0  0
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 20 21  2  0  0  0  0
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 21 23  1  0  0  0  0
 22 48  1  0  0  0  0
 23 24  2  0  0  0  0
 23 29  1  0  0  0  0
 24 25  1  0  0  0  0
 24 49  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 33  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 50  1  0  0  0  0
 31 32  2  0  0  0  0
 31 51  1  0  0  0  0
 32 33  1  0  0  0  0
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 33 53  1  0  0  0  0
M  END
$$$$

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2022-04-13, 2533👍, 0💬