Molecule FYI-1003942

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A

Molecule Summary:

ID: FYI-1003942
Names:
InChIKey: NPTMAXKAXVRIRC-UHFFFAOYSA-N
SMILES: CC(C)Oc3cccc(c2ccc1[nH]ccc1c2)c3

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

Molecule ID: FYI-1003942 Edit

Molecule Structure InChIKey: NPTMAXKAXVRIRC-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(C)Oc3cccc(c2ccc1[nH]ccc1c2)c3

Download SDF Download SVG Structure in 2D SDF:

FYI-1003942
FYIcenter.com

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.6374    3.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5969    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1664    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5587    0.1463    0.0000 N   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
    6.0622    6.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    8.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    7.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    6.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.5158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    7.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    6.4158    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 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003942-3D
FYIcenter.com

 36 38  0  0  0  0  0  0  0  0999 V2000
    0.9142    1.2409   -0.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3661    1.7124   -0.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7607    2.0881    0.8959 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1617    0.6124   -1.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4747    0.8507   -1.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3403   -0.2251   -1.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6988   -0.0825   -1.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2015    1.1224   -1.8414 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3415    2.2056   -2.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8226    3.4314   -2.8082 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1694    4.6714   -2.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4501    5.7821   -3.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5088    5.6620   -4.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9627    6.5205   -5.3278 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1983    6.1054   -5.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3852    4.8234   -5.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2934    4.5188   -4.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9121    3.3789   -3.6998 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9723    2.0443   -1.8216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2369    2.0067   -0.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7816    0.3211    0.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6184    1.0132   -1.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351    2.5792   -1.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8979    1.1963    1.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0105    2.7334    1.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7134    2.6285    0.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9461   -1.1731   -0.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3719   -0.9226   -1.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2664    1.2001   -2.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3908    4.7839   -1.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8830    6.6948   -3.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4718    7.3377   -5.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8119    6.7448   -6.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2352    4.1879   -5.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    2.4548   -3.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2831    2.8473   -2.0623 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  4  1  0  0  0  0
  2 23  1  0  0  0  0
  3 24  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  2  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  2  0  0  0  0
 11 12  2  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  2  0  0  0  0
 14 15  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  2  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  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, 1983👍, 0💬