Molecule FYI-1007575

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A

Molecule Summary:

ID: FYI-1007575
Names:
InChIKey: LSPANGZZENHZNJ-UHFFFAOYSA-N
SMILES: COc3cc2ncnc(Nc1cccc(Br)c1)c2cc3OC

Received at FYIcenter.com on: 2024-03-04

Molecule ID: FYI-1007575 Edit

Molecule Structure InChIKey: LSPANGZZENHZNJ-UHFFFAOYSA-N

Molecule Structure SMILES String: COc3cc2ncnc(Nc1cccc(Br)c1)c2cc3OC

Download SDF Download SVG Structure in 2D SDF:

FYI-1007575
FYIcenter.com

 22 24  0  0  0  0  0  0  0  0999 V2000
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    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
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 Br  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
    2.4248    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    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
    6.0621    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    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  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  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  1  0  0  0  0
 17 15  2  0  0  0  0
 17 11  1  0  0  0  0
 18  9  1  0  0  0  0
 18  5  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 20  3  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007575-3D
FYIcenter.com

 36 38  0     0  0  0  0  0  0999 V2000
    5.4648   -0.7739   -2.2760 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3248    2.3345   -0.0542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9623    0.1410   -0.5319 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2958    0.3891    0.7488 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2510   -2.7915    0.0228 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9415   -1.9259    0.5232 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9324   -0.4247    0.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7486   -1.5424    0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4107   -0.6889    0.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4637    0.8766    0.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8165    1.0718   -0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0988   -1.3179   -0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6348   -0.0268   -0.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6676    0.5640    0.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0668   -2.9154    0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2801   -0.0780   -0.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4309    1.3822    1.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6429    0.0967   -0.8135 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7938    1.5569    1.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3998    0.9140    0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3173    3.0202   -1.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8443    0.1381    0.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8441    1.7521    0.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7547   -2.1663   -0.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9128    1.0712    1.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4616   -3.9240    0.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6952   -0.7060   -1.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9725    1.8892    2.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3832    2.1932    1.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4628    1.0607   -0.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2920    3.1454   -1.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7591    4.0092   -1.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9142    2.4779   -2.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7979   -0.8228    1.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8637    0.2883    0.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5961    0.9523    1.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 11  1  0  0  0  0
  2 21  1  0  0  0  0
  3 13  1  0  0  0  0
  3 22  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  4 25  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  2  0  0  0  0
  6  9  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  2  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  2  0  0  0  0
 17 28  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
$$$$

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2024-03-17, 166👍, 0💬