Molecule FYI-1002440

A

Molecule Summary:

ID: FYI-1002440
Names:
InChIKey: IFJKIYZLOUAKQN-UHFFFAOYSA-N
SMILES: O=C(Nc2ccc(Oc1ccc(Cl)cc1)cc2)c3nccc4ccccc34

Received at FYIcenter.com on: 2023-03-23

Molecule ID: FYI-1002440 Edit

Molecule Structure InChIKey: IFJKIYZLOUAKQN-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(Nc2ccc(Oc1ccc(Cl)cc1)cc2)c3nccc4ccccc34

Download SDF Download SVG Structure in 2D SDF:

FYI-1002440
FYIcenter.com

 27 30  0  0  0  0  0  0  0  0999 V2000
   14.5494    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  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  1  0  0  0  0
  8  7  2  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
 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
 19 14  1  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  2  0  0  0  0
 23 18  1  0  0  0  0
 24 10  1  0  0  0  0
 25 24  2  0  0  0  0
 25  7  1  0  0  0  0
 26  5  1  0  0  0  0
 27 26  2  0  0  0  0
 27  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002440-3D
FYIcenter.com

 42 45  0  0  0  0  0  0  0  0999 V2000
    1.6851    1.1591    1.1486 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6425    0.6052    0.6185 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9121    0.5943   -0.7377 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1895    1.2108   -1.7727 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9814    1.8811   -1.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3216    2.4723   -2.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8833    2.4374   -3.9379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3191    3.0196   -5.0543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3439    4.2222   -4.9437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0339    5.2189   -4.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7929    6.3910   -3.9627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8235    6.5891   -4.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7658    8.0261   -4.8056 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0926    5.6321   -5.8555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3508    4.4484   -5.8868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0623    1.7258   -4.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7083    1.1065   -3.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6453   -0.1955    1.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7552   -0.5051    0.6554 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7656   -1.1195    1.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7191   -1.4814    2.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5096   -1.3579    3.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3440   -2.0197    4.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1307   -1.9673    5.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1155   -1.1465    4.7400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2734   -0.4664    3.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4393   -0.6327    2.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7732    0.1115   -0.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5272    1.9673   -0.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6350    2.9595   -2.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7851    5.0951   -3.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5740    7.1398   -3.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8780    5.7970   -6.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5619    3.6988   -6.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4799    1.6500   -5.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6319    0.5668   -3.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6391   -1.3424    0.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6011   -1.8970    3.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1372   -2.6515    4.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9790   -2.5729    6.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1831   -1.0606    5.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4484    0.1583    3.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  3 28  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  2  0  0  0  0
  5  6  2  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  2  0  0  0  0
 10 11  2  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 19  1  0  0  0  0
 18 27  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 37  1  0  0  0  0
 21 22  2  0  0  0  0
 21 38  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  2  0  0  0  0
 23 39  1  0  0  0  0
 24 25  1  0  0  0  0
 24 40  1  0  0  0  0
 25 26  2  0  0  0  0
 25 41  1  0  0  0  0
 26 27  1  0  0  0  0
 26 42  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-05, 1391👍, 0💬