Molecule FYI-1003937

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A

Molecule Summary:

ID: FYI-1003937
Names:
InChIKey: SSNQVLONLVSAFF-UHFFFAOYSA-N
SMILES: CCCOc3ccc(c2ccc1[nH]ccc1c2)cc3

Received at FYIcenter.com on: 2023-08-07

Molecule ID: FYI-1003937 Edit

Molecule Structure InChIKey: SSNQVLONLVSAFF-UHFFFAOYSA-N

Molecule Structure SMILES String: CCCOc3ccc(c2ccc1[nH]ccc1c2)cc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1003937
FYIcenter.com

 19 21  0  0  0  0  0  0  0  0999 V2000
    8.4871    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9905    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3829    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9523    1.2790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.4158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7158    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  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
  9  5  1  0  0  0  0
 10  2  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 15 10  1  0  0  0  0
 16 13  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003937-3D
FYIcenter.com

 36 38  0  0  0  0  0  0  0  0999 V2000
    1.5895   -1.3028   -0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8256   -0.4210   -0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3628   -0.3385    1.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5106    0.5120    1.3967 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1533    0.6271    2.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7111    0.0997    3.8064 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4652    0.2737    4.9698 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6937    0.9578    4.9711 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5104    1.0571    6.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3618    0.1132    7.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0148    0.2145    8.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9255    1.2528    8.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6931    1.6169    9.7071 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6631    2.4940    9.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3362    2.9114    8.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2140    2.1493    7.6012 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4486    2.0970    6.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1130    1.5002    3.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3429    1.3454    2.5836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147   -1.3527   -1.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7913   -0.9063    0.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8155   -2.3220    0.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5866    0.5850   -0.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6036   -0.8097   -0.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6367   -1.3457    1.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5856    0.0784    2.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7824   -0.4541    3.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0526   -0.1313    5.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7309   -0.7626    7.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8466   -0.5216    9.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5985    1.2298   10.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4806    2.7575    9.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    3.6344    7.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6169    2.8590    5.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0517    2.0440    3.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6988    1.7823    1.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3  4  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  2  0  0  0  0
  6  7  2  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  2  0  0  0  0
  9 10  1  0  0  0  0
  9 17  2  0  0  0  0
 10 11  2  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 13 14  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  2  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 17 34  1  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
M  END
$$$$

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2023-08-09, 1309👍, 0💬