Molecule Editor

Molecule ID: FYI-1002523 Edit

Molecule Structure InChIKey: PLMZMFRBAAAHEY-UHFFFAOYSA-O

Molecule Structure SMILES String: CN4C=NC(C[NH2+]Cc3ncc(c2cccc(OCc1ccc(F)cc1)c2)cn3)C4

Download SDF Download SVG Structure in 2D SDF:

FYI-1002523
FYIcenter.com

 30 33  0  0  0  0  0  0  0  0999 V2000
   20.4023    4.9000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.1899    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9774    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7650    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7650    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9774    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1899    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5526    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3402    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1276    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    4.2000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.4282    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    4.7694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.5166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    2.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1306    1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1276    0.7000    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  2  0  0  0  0
  7  2  1  0  0  0  0
  8  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  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
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 18 13  1  0  0  0  0
 19 16  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 26 22  1  0  0  0  0
 27 25  1  0  0  0  0
 28 12  2  0  0  0  0
 29 28  1  0  0  0  0
 30 29  2  0  0  0  0
 30 10  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002523-3D
FYIcenter.com

 55 58  0  0  1  0  0  0  0  0999 V2000
   11.1311    0.7182    3.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7292    0.9141    3.7172 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7482   -0.0220    3.7315 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5373    0.3877    4.0024 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7376    1.8736    4.2058 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2166    2.5792    2.9491 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7966    2.1656    2.6897 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.7937    2.6271    3.7112 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7904    4.1264    3.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5649    4.8883    2.8316 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6154    6.2296    3.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9038    6.8493    4.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8620    8.3081    4.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9668    9.1176    3.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8828   10.4922    3.9357 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6940   11.0961    4.8923 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6041   10.3283    5.6147 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4287   10.7946    6.6034 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7573   12.1836    6.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6585   12.5858    7.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   13.5828    7.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4028   14.0419    8.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2030   13.5112    9.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9353   13.9653   10.8438 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2475   12.5311   10.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4693   12.0703    8.9769 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6833    8.9501    5.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1966    5.9483    5.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1752    4.6002    5.1114 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2488    2.0998    4.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3343   -0.2895    3.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7252    0.8864    4.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4596    1.4301    2.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0269   -1.0634    3.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2035    2.1999    5.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4035    6.8106    2.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2868    8.6895    2.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1660   11.0918    3.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5656   12.1599    5.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8598   12.8081    6.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2690   12.3731    5.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7776   14.0187    6.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1467   14.8179    8.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1026   12.1406   11.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7086   11.3157    9.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4049    8.3871    5.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4477    6.2873    6.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5199    2.0839    5.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6031    3.0284    3.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  2  3  1  0  0  0  0
  2 30  1  0  0  0  0
  3  4  2  0  0  0  0
  3 34  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 30  1  0  0  0  0
  5 35  1  0  0  0  0
  6  7  1  0  0  0  0
  6 36  1  0  0  0  0
  6 37  1  0  0  0  0
  7  8  1  0  0  0  0
  7 38  1  0  0  0  0
  7 39  1  0  0  0  0
  8  9  1  0  0  0  0
  8 40  1  0  0  0  0
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 19 46  1  0  0  0  0
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 20 21  1  0  0  0  0
 20 26  2  0  0  0  0
 21 22  2  0  0  0  0
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 28 29  1  0  0  0  0
 28 53  1  0  0  0  0
 30 54  1  0  0  0  0
 30 55  1  0  0  0  0
M  END
$$$$