Molecule FYI-1005746

A

Molecule Summary:

ID: FYI-1005746
Names:
InChIKey: STECJAGHUSJQJN-USLFZFAMSA-N
SMILES: CN1C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4

Received at FYIcenter.com on: 2023-11-11

Molecule ID: FYI-1005746 Edit

Molecule Structure InChIKey: STECJAGHUSJQJN-USLFZFAMSA-N

Molecule Structure SMILES String: CN1C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4

Download SDF Download SVG Structure in 2D SDF:

FYI-1005746
FYIcenter.com

 43 46  0     1  0  0  0  0  0999 V2000
   12.2367   -0.9261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8639   -0.9317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4156    0.7413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9661   -1.7081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3565    1.4410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2514   -1.0996    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5934   -0.1599    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8787   -0.5075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6198    0.4584    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6070   -1.3022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1882    0.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8298   -0.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8565    2.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1568   -0.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1909   -0.4834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9321   -1.4493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4838    0.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5178   -0.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7426    1.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8107    0.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0355    1.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0696    1.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0393   -1.6822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8054    0.4227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0987   -1.3286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3998    1.2794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9915   -1.7885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1660   -1.7380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5804    0.3830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2072    0.8804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4150   -0.2121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3195    2.6170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1665    2.8440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3934    1.9970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6293   -0.9218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497   -1.5034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9861   -2.0670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3574   -0.6340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3415    1.3501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8057   -2.3070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2119    0.5115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1960    2.4956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6312    2.0763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  1  0  0  0
  7  1  1  1  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  2  0  0  0  0
  4 16  1  0  0  0  0
  4 40  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  1  0  0  0
  9 11  1  0  0  0  0
  9 26  1  6  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 38  1  0  0  0  0
 19 21  2  0  0  0  0
 19 39  1  0  0  0  0
 20 22  2  0  0  0  0
 20 41  1  0  0  0  0
 21 22  1  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005746-3D
FYIcenter.com

 43 46  0     1  0  0  0  0  0999 V2000
    5.1563   -0.4209   -0.0778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2282   -0.5191    0.9297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5308   -2.3422   -0.4445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2291   -2.2552   -1.4321 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0329    1.2839   -0.4103 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8753   -0.9388   -0.4498 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1139   -0.3782    0.9014 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9031   -0.0050   -1.1278 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2777    0.8747    0.9917 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4542   -0.4477   -0.8308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8704    0.5313    1.5257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1730   -0.5647    0.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0433    2.1771   -0.9596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9777   -1.4757    0.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4517   -1.2952    0.6474 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2968   -2.3921   -0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9317    0.1018    0.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9431    0.6743    1.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3422    0.7578   -0.7756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3834    1.9559    0.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7825    2.0393   -1.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8031    2.6384   -0.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7474   -1.9967   -0.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1675   -1.0090    1.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0734    0.0792   -2.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7451    1.6572    1.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7562    0.2622   -1.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3034   -1.4068   -1.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9312    0.1929    2.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2469    1.4358    1.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5432   -1.5364    1.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0648    3.1118   -0.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7818    2.4478   -1.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0572    1.7696   -0.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5168   -1.4328    1.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3483   -2.3092    0.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9449   -3.3937    0.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4006    0.1484    1.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5749    0.3070   -1.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3176   -2.4509   -1.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1786    2.4220    1.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3370    2.5675   -1.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1473    3.6354   -0.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  2  0  0  0  0
  4 16  1  0  0  0  0
  4 40  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 38  1  0  0  0  0
 19 21  2  0  0  0  0
 19 39  1  0  0  0  0
 20 22  2  0  0  0  0
 20 41  1  0  0  0  0
 21 22  1  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-11-18, 2956👍, 0💬