Molecule FYI-1013406

A

Molecule Summary:

ID: FYI-1013406
Names:
InChIKey: BDIKAGNKXSKEJN-UHFFFAOYSA-N
SMILES: O=C(CCc2nc1ccccc1o2)Nc3ccc(Cl)cc3Cl

Received at FYIcenter.com on: 2024-12-11

Molecule ID: FYI-1013406 Edit

Molecule Structure InChIKey: BDIKAGNKXSKEJN-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(CCc2nc1ccccc1o2)Nc3ccc(Cl)cc3Cl

Download SDF Download SVG Structure in 2D SDF:

FYI-1013406
FYIcenter.com

 22 24  0  0  0  0  0  0  0  0999 V2000
    7.9531    4.9959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9531    3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1655    2.8959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3779    3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5904    2.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5904    1.4959    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.8028    3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8028    4.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0152    5.6959    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.5904    5.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3779    4.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7407    2.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5282    3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3158    2.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369    3.4653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1695    1.5036    0.0000 O   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  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  2  0  0  0  0
 11  4  1  0  0  0  0
 12  2  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  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
 21 16  1  0  0  0  0
 22 21  1  0  0  0  0
 22 14  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013406-3D
FYIcenter.com

 34 36  0     0  0  0  0  0  0999 V2000
   -0.7882   -1.4370    2.0349 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.3616   -2.3647   -0.6429 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7519    0.9025    0.7423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3848    3.1704   -0.6424 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8844    0.6807   -1.3397 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8749    1.2800    0.6579 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7977    2.9051   -0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5782    3.2046    0.7188 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1227    1.4768   -0.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9278   -0.3932    0.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3957   -0.5251   -0.9252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6854    2.5648    0.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9350    0.3908    0.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5262   -1.4210    1.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4527   -1.7755   -1.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5747   -2.6618    0.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0496   -2.8380   -0.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9991   -0.8799    0.9355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9304    0.8092   -0.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0584   -1.7321    0.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9899   -0.0429   -0.8306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0539   -1.3136   -0.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6680    3.4383    0.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6107    3.3217   -1.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4163    4.2870    0.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7600    2.8507    1.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1856    0.9168    1.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9288   -1.2743    2.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0485   -1.9235   -2.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0301   -3.5078    0.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1048   -3.8168   -1.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9618    1.7732   -1.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1103   -2.7236    1.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7596    0.2953   -1.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 22  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 12  2  0  0  0  0
  5  9  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 12  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  2  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  1  0  0  0  0
 15 29  1  0  0  0  0
 16 17  2  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 32  1  0  0  0  0
 20 22  2  0  0  0  0
 20 33  1  0  0  0  0
 21 22  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
$$$$

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2024-12-18, 826👍, 0💬