Molecule FYI-1004932

A

Molecule Summary:

ID: FYI-1004932
Names:
InChIKey: LSIRKKJMETWUBA-SOFGYWHQSA-N
SMILES: C=C(C)/C=C/CCCCC(=O)NCc1ccc(O)c(OC)c1

Received at FYIcenter.com on: 2023-10-02

Molecule ID: FYI-1004932 Edit

Molecule Structure InChIKey: LSIRKKJMETWUBA-SOFGYWHQSA-N

Molecule Structure SMILES String: C=C(C)/C=C/CCCCC(=O)NCc1ccc(O)c(OC)c1

Download SDF Download SVG Structure in 2D SDF:

FYI-1004932
FYIcenter.com

 22 22  0  0  0  0  0  0  0  0999 V2000
   18.1865    2.8000    0.0000 C   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
   15.7616    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 C   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
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    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
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 O   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
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  4  2  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  2  0  0  0  0
 12 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
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 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
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 19 14  1  0  0  0  0
 20 17  1  0  0  0  0
 21 16  1  0  0  0  0
 22 21  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004932-3D
FYIcenter.com

 47 47  0     0  0  0  0  0  0999 V2000
   -3.7935   -1.4881   -0.9087 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0501   -0.6182   -2.0925 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8873   -1.0672   -0.0557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3729   -1.2298    0.9148 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1392    1.5719    0.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4695    1.8125   -0.8098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1173    0.3990    0.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292    2.9350   -0.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5561   -2.3997    0.6882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1110   -2.0455    0.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3209    2.6195    0.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3097   -1.4913   -0.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8108   -2.2700    1.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6522   -1.1613   -0.9080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9736    2.5595   -0.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5739   -1.3858    0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    2.2651    0.7187 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8397    1.9929    2.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3466    2.2373    0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0450   -0.4215   -3.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6859    2.4771    0.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3977    1.4009    1.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4969   -2.6988    2.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2252    2.7239   -1.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8606   -2.1189    2.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7635    1.7619    2.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1703    1.1349    2.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3736   -1.2833    0.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5598    2.4276   -0.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5374    0.0180   -3.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 15  1  0  0  0  0
  2 22  1  0  0  0  0
  3 18  1  0  0  0  0
  3 42  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 33  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 12  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 16  2  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 14 17  2  0  0  0  0
 14 36  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  1  0  0  0  0
 17 38  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-10-11, 2148👍, 0💬