Molecule FYI-1004121

A

Molecule Summary:

ID: FYI-1004121
Names:
InChIKey: CBEJXCSPOSIEGW-UHFFFAOYSA-N
SMILES: COc3c(N1CCN(C(C)=O)C(C)C1)c(F)cc4c(=O)c(C(=O)O)cn(C2CC2)c34

Received at FYIcenter.com on: 2023-08-14

Molecule ID: FYI-1004121 Edit

Molecule Structure InChIKey: CBEJXCSPOSIEGW-UHFFFAOYSA-N

Molecule Structure SMILES String: COc3c(N1CCN(C(C)=O)C(C)C1)c(F)cc4c(=O)c(C(=O)O)cn(C2CC2)c34

Download SDF Download SVG Structure in 2D SDF:

FYI-1004121
FYIcenter.com

 30 33  0  0  0  0  0  0  0  0999 V2000
    8.4871    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4621    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7621    9.6124    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  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  2  0  0  0  0
 11  7  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 13  4  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 15  2  0  0  0  0
 17  3  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  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
 24 22  1  0  0  0  0
 24 18  1  0  0  0  0
 25 21  1  0  0  0  0
 26 25  1  0  0  0  0
 27 25  2  0  0  0  0
 28  5  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 30 28  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004121-3D
FYIcenter.com

 54 57  0     1  0  0  0  0  0999 V2000
   -1.0673    3.0636   -0.3309 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3730   -1.5657    0.3101 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9431    2.5836   -0.3187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9572    0.5991    0.9900 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2485    1.5977    0.4393 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6173   -0.4887   -0.4215 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5075   -1.1930    0.2277 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0857    0.5318    0.0339 N   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8833    0.0772    0.0749 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1189   -2.6083    0.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1787   -3.3019   -0.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6270   -3.6932   -0.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5719   -0.1284    0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0686   -0.5390   -0.9927 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7765    0.2566   -1.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8611   -0.9225    0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7044    0.7400   -0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8954    1.1950    1.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1829   -0.3308    0.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0412    1.1896   -0.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1709    0.3981    1.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4100    0.2860    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5036    1.4523   -0.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8697    0.3900   -0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9533   -0.1169   -1.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4816   -4.0349   -0.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8609   -2.8253   -1.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7155   -2.5697   -0.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.0317    0.0406   -1.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2085   -1.7194    2.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5308   -1.4896    2.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2235    1.7057    0.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 19  1  0  0  0  0
  2 30  1  0  0  0  0
  3 23  2  0  0  0  0
  4 27  2  0  0  0  0
  5 28  1  0  0  0  0
  5 54  1  0  0  0  0
  6 28  2  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 16  1  0  0  0  0
  8 15  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 14  1  0  0  0  0
  9 21  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 19  2  0  0  0  0
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 14 26  1  0  0  0  0
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 15 38  1  0  0  0  0
 16 22  2  0  0  0  0
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 17 19  1  0  0  0  0
 17 24  2  0  0  0  0
 18 21  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 20 23  1  0  0  0  0
 20 25  2  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 23  1  0  0  0  0
 22 28  1  0  0  0  0
 24 25  1  0  0  0  0
 25 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 27 29  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
 30 51  1  0  0  0  0
 30 52  1  0  0  0  0
 30 53  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-08-25, 1987👍, 0💬