Molecule FYI-1001166

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A

Molecule Summary:

ID: FYI-1001166
SMILES: CCOc1ccc(CC2=NNC(=S)N2CC=C)cc1

Received at FYIcenter.com on: 2022-02-11

Molecule ID: FYI-1001166 Edit

Molecule Structure SMILES String: CCOc1ccc(CC2=NNC(=S)N2CC=C)cc1

Download SDF Download SVG Structure in 2D SDF:

FYI-1001166
FYIcenter.com

 19 20  0  0  0  0  0  0  0  0999 V2000
    8.4073    7.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1949    6.7870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9823    7.4870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7699    6.7870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5575    7.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3450    6.7870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3450    5.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    4.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    3.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    1.1327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326    1.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6555    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    2.4641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5967    2.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6371    1.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9686    2.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5575    4.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7699    5.3870    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  1  0  0  0  0
  5  4  2  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  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 12  1  0  0  0  0
 14  9  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18  7  1  0  0  0  0
 19 18  2  0  0  0  0
 19  4  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1001166-3D
FYIcenter.com

 36 37  0  0  0  0  0  0  0  0999 V2000
    0.8496   -0.4232   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3294   -0.7305    0.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9379   -0.6061   -1.1349 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2665   -0.9160   -1.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993   -1.3087   -0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4378   -1.6422   -0.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9659   -1.5674   -1.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3899   -1.9814   -2.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5419   -3.4679   -2.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7219   -4.2895   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8450   -5.5133   -1.8148 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7432   -5.4020   -3.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8822   -6.6891   -4.2233 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5344   -4.0651   -3.4501 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3834   -3.4641   -4.7666 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9663   -3.5062   -5.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8610   -3.9086   -4.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1348   -1.1273   -2.7603 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7954   -0.8198   -2.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3472   -0.4484    0.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3702   -1.1524   -0.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7006    0.5632   -0.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4425   -1.7514    0.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7773   -0.0140    0.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7393   -1.3775    0.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0639   -1.9687    0.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0210   -1.6984   -1.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7816   -1.4211   -2.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0115   -6.3595   -1.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0222   -4.0008   -5.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7248   -2.4262   -4.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8493   -3.1641   -6.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8752   -4.2584   -3.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8919   -3.8777   -5.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5119   -1.0398   -3.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1554   -0.5135   -3.3378 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
  4  5  1  0  0  0  0
  4 19  2  0  0  0  0
  5  6  2  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  2  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  2  0  0  0  0
 16 32  1  0  0  0  0
 17 33  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
$$$$

✍: FYIcenter.com

2022-07-01, 308👍, 0💬