Molecule FYI-1013706

A

Molecule Summary:

ID: FYI-1013706
Names:
InChIKey: LDHIKLLVVUEYPE-UHFFFAOYSA-N
SMILES: COc3cc(c1cccc2[nH]ncc12)cc(C=O)c3OCC(=O)N(C)C

Received at FYIcenter.com on: 2025-01-22

Molecule ID: FYI-1013706 Edit

Molecule Structure InChIKey: LDHIKLLVVUEYPE-UHFFFAOYSA-N

Molecule Structure SMILES String: COc3cc(c1cccc2[nH]ncc12)cc(C=O)c3OCC(=O)N(C)C

Download SDF Download SVG Structure in 2D SDF:

FYI-1013706
FYIcenter.com

 26 28  0  0  0  0  0  0  0  0999 V2000
    6.0621    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   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 O   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
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   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
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6208    8.3693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2285    8.5158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6591    7.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    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  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  7  2  0  0  0  0
 10  3  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 13  1  0  0  0  0
 16 15  1  0  0  0  0
 17 15  1  0  0  0  0
 18  5  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 26 25  1  0  0  0  0
 26 18  1  0  0  0  0
 26 22  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013706-3D
FYIcenter.com

 45 47  0     0  0  0  0  0  0999 V2000
   -2.6215   -0.3345    0.6287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1305   -2.2210   -0.7443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9409    3.1439    1.9118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1064   -0.8107    1.1971 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7913   -1.1119    0.4032 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -1.9840    1.0458 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0074    0.1227   -0.7288 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8119    0.5729   -0.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4108    0.3412   -0.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7762   -0.3181    0.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1207   -0.0882   -0.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6686    1.2981    0.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8024   -0.8396   -0.5900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2905   -0.1066    0.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6821    1.0742    0.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2429    1.6690   -1.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5483   -1.0636   -0.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5716    0.9981   -0.9632 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7715   -1.4978    0.8344 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5997    1.8761   -1.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5515    0.1080   -0.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4386    2.0870    1.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9556   -0.2329    0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0982   -3.3273    0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7926    0.8061   -2.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4001   -0.1609   -0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1491    2.2153    0.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3643   -1.5906   -1.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5228    2.3763   -1.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6257    1.1572   -1.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9295   -2.0258    1.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9076    2.7343   -2.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7905   -1.2732    0.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3555   -0.3989   -1.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4711    1.1936   -0.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4998    1.8786    1.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6016   -4.1722   -0.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0645   -3.6135    0.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6257   -3.0847    1.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7488    1.0190   -2.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3397    1.7538   -1.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1968    0.1783   -2.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4831   -0.6725    0.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8229   -0.7984   -1.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9520    0.7821   -0.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 21  1  0  0  0  0
  2 17  1  0  0  0  0
  2 24  1  0  0  0  0
  3 22  2  0  0  0  0
  4 23  2  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 33  1  0  0  0  0
  6 19  2  0  0  0  0
  7 23  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 16  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 11 18  2  0  0  0  0
 12 15  1  0  0  0  0
 12 27  1  0  0  0  0
 13 17  2  0  0  0  0
 13 28  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 15 22  1  0  0  0  0
 16 20  2  0  0  0  0
 16 29  1  0  0  0  0
 18 20  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 21 23  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 24 37  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
M  END
$$$$

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2025-02-16, 1178👍, 0💬