Molecule Editor

Molecule ID: FYI-1017554 Edit

Molecule Structure InChIKey: NQMKRCBSQIJGDO-FVTKGJGMSA-N

Molecule Structure SMILES String: COc4ccc3[nH]c(SC/C(=N/N=C/c1cc[nH]c1)c2ccc(C)cc2)nc3c4

Download SDF Download SVG Structure in 2D SDF:

FYI-1017554
FYIcenter.com

 29 32  0  0  0  0  0  0  0  0999 V2000
   17.1187    6.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4187    7.9834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0187    7.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3187    9.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9187    9.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2187    7.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8492    7.6923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7029    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4905    5.6000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    6.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.9166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    4.2077    0.0000 C   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
    5.8531    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    0.0000    0.0000 C   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
    8.2779    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9818    5.7306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9187    6.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3187    6.7710    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  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  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 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 19 15  2  0  0  0  0
 20 11  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
 24 23  1  0  0  0  0
 25 23  1  0  0  0  0
 26 25  2  0  0  0  0
 26 20  1  0  0  0  0
 27  8  2  0  0  0  0
 28 27  1  0  0  0  0
 28  6  1  0  0  0  0
 29 28  2  0  0  0  0
 29  3  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1017554-3D
FYIcenter.com

 50 53  0  0  0  0  0  0  0  0999 V2000
    1.1041   -2.0509   -0.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8744   -2.4064    0.7383 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163   -2.6067    0.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8797   -2.5585   -0.6846 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2630   -2.7718   -0.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9423   -3.0346    0.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2619   -3.2787    0.6904 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3684   -3.4779    2.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9055   -3.8266    2.7284 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4300   -4.0475    4.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6551   -4.3998    5.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4875   -3.4440    5.6038 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5991   -3.8553    6.3343 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3639   -2.8528    6.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5768   -3.0833    7.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1081   -4.3167    7.8508 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2808   -4.0433    8.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4864   -2.6905    8.4699 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4604   -2.0978    7.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7701   -5.8169    5.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8214   -6.8452    4.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8812   -8.1739    5.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8959   -8.4834    6.5861 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9271   -9.9149    7.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8300   -7.4445    7.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7714   -6.1149    7.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2153   -3.3793    2.6476 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3126   -3.0976    1.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9299   -2.8820    1.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0749   -1.8793   -0.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0881   -2.8648   -1.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4673   -1.1210   -0.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
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   16.2743   -2.2048    8.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9223   -8.9682    4.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9110  -10.3202    7.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3755  -10.0051    8.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5294  -10.5221    6.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8292   -7.6620    8.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7329   -5.3137    7.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4257   -2.9254    2.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 29  2  0  0  0  0
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  4 33  1  0  0  0  0
  5  6  1  0  0  0  0
  5 34  1  0  0  0  0
  6  7  1  0  0  0  0
  6 28  2  0  0  0  0
  7  8  1  0  0  0  0
  7 35  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 12  2  0  0  0  0
 11 20  1  0  0  0  0
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 15 16  1  0  0  0  0
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 21 43  1  0  0  0  0
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 23 24  1  0  0  0  0
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 29 50  1  0  0  0  0
M  END
$$$$