Molecule Editor

Molecule ID: FYI-1013691 Edit

Molecule Structure InChIKey: PQKKKCUSEFBVFV-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(=O)c4ccc(N(Cc1ccc(Br)cc1)c2ccnc3cc(Cl)ccc23)cc4

Download SDF Download SVG Structure in 2D SDF:

FYI-1013691
FYIcenter.com

 29 32  0  0  0  0  0  0  0  0999 V2000
    7.2747   12.6000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    6.0623   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   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 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.2000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    4.9000    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
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8000    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   10.5000    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
 10  5  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 14  1  0  0  0  0
 16 15  2  0  0  0  0
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 18 16  1  0  0  0  0
 19 18  2  0  0  0  0
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 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 24  2  0  0  0  0
 27 23  1  0  0  0  0
 28 27  2  0  0  0  0
 28 20  1  0  0  0  0
 29  6  2  0  0  0  0
 29  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013691-3D
FYIcenter.com

 47 50  0  0  0  0  0  0  0  0999 V2000
    1.4740    0.2227   -1.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3416   -0.1906    0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5330    0.5774    1.0267 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9784   -1.5466    0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9272   -2.4635   -0.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6358   -3.6938   -0.8935 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4031   -4.0494    0.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2148   -5.2260    0.2838 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4111   -5.1495    1.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6481   -4.4051    0.6711 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8696   -3.9955   -0.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0383   -3.3003   -1.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9997   -3.0158   -0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5299   -1.9927   -0.4784 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.8299   -3.4543    1.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6705   -4.1559    1.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0865   -6.4938   -0.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2605   -7.1761   -0.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1972   -8.3948   -1.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0508   -8.9863   -1.7695 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9153   -8.3981   -1.3987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7723   -9.0966   -1.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5230   -8.6519   -1.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1156   -9.5507   -1.7682 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    3.6807   -1.9076    1.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1364    1.2524   -0.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5868   -0.4141   -1.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0347    0.1982   -2.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4358   -7.1973   -0.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4360   -5.9122    0.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8261   -3.3327    2.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7283   -1.2338    2.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
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 18 41  1  0  0  0  0
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 29 47  1  0  0  0  0
M  END
$$$$