Molecule FYI-1013190

A

Molecule Summary:

ID: FYI-1013190
Names:
InChIKey: DJXGXHJAOAZVOS-RQZCQDPDSA-N
SMILES: COc2cc(/C=N/NC(=O)C1CCCCC1)cc(Br)c2O

Received at FYIcenter.com on: 2024-11-21

Molecule ID: FYI-1013190 Edit

Molecule Structure InChIKey: DJXGXHJAOAZVOS-RQZCQDPDSA-N

Molecule Structure SMILES String: COc2cc(/C=N/NC(=O)C1CCCCC1)cc(Br)c2O

Download SDF Download SVG Structure in 2D SDF:

FYI-1013190
FYIcenter.com

 21 22  0  0  0  0  0  0  0  0999 V2000
   10.9120    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   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
    6.0623    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    2.1000    0.0000 N   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
    3.6373    4.2000    0.0000 O   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
    1.2125    2.8000    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
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 O   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  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 16 11  1  0  0  0  0
 17  5  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 18  2  0  0  0  0
 20  3  1  0  0  0  0
 21 20  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013190-3D
FYIcenter.com

 40 41  0     0  0  0  0  0  0999 V2000
    5.5947   -2.5588   -0.3482 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8149    1.1162    0.5859 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8261    2.3573    0.3507 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8497    0.5198    0.0119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7157   -0.9060    0.2742 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4918   -0.3301    0.2723 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1101   -0.8813    0.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1818   -0.2367    1.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5617   -1.0510   -1.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8042    1.0154    0.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1743    0.2188   -1.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2902    0.7664   -0.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8273   -0.1036    0.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4817   -1.1668    0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8886   -0.7297    0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2028    0.6214    0.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9066   -1.6679   -0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5349    1.0344    0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5528    0.0962    0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2387   -1.2549   -0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8954    3.1407   -0.8391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9084   -1.8790    0.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9805   -0.9708    1.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7727    0.0108    2.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7276   -1.3747   -1.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3132   -1.8502   -1.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0980    1.8514    0.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6523    1.3334    1.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5701    0.0035   -2.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3974    0.9822   -1.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1255    0.0556   -0.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6745    1.6996   -1.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7750   -1.9113    0.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3033   -2.2517   -0.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4248    1.3687    0.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6580   -2.7209   -0.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4227   -0.2560   -0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1457    4.1676   -0.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9288    3.1437   -1.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6747    2.7603   -1.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 13  2  0  0  0  0
  3 18  1  0  0  0  0
  3 21  1  0  0  0  0
  4 19  1  0  0  0  0
  4 37  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 33  1  0  0  0  0
  6 14  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  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
 12 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 35  1  0  0  0  0
 17 20  2  0  0  0  0
 17 36  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
M  END
$$$$

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