Molecule Editor

Molecule ID: FYI-1015482 Edit

Molecule Structure InChIKey: RZZVGBIFRXOFKI-UHFFFAOYSA-N

Molecule Structure SMILES String: CCCNC2CN=C(C(=O)Nc1cccc(O)c1)C=N2

Download SDF Download SVG Structure in 2D SDF:

FYI-1015482
FYIcenter.com

 20 21  0  0  0  0  0  0  0  0999 V2000
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    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  1  1  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
 10  5  1  0  0  0  0
 11  8  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  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  2  0  0  0  0
 19 14  1  0  0  0  0
 20 16  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1015482-3D
FYIcenter.com

 38 39  0  0  1  0  0  0  0  0999 V2000
    2.4469    2.2536   -1.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1646    1.0718   -0.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7655    0.1634   -1.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4906   -0.9353   -0.8980 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1061   -1.8344   -1.8705 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.2141   -1.1867   -2.7543 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3065   -0.6030   -1.9327 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5810   -1.3539   -0.9009 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6555   -0.9126    0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0059   -1.7349    0.9055 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0838    0.3926   -0.0824 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0321    1.0399    0.7381 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8630    0.3413    1.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7426    1.0195    2.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8029    2.4067    2.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0058    3.1029    1.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0382    4.4664    1.4876 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1377    2.4329    0.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8712   -2.6710   -0.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6946   -2.9513   -1.1226 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0328    2.9075   -0.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6252    1.9146   -1.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    2.8452   -1.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4594    0.5113    0.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9568    1.4484    0.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4413    0.7674   -2.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9706   -0.2242   -2.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8508   -1.4982   -0.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3375   -2.2554   -2.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7906   -0.3999   -3.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6442   -1.9354   -3.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5867    0.9373   -0.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8614   -0.7415    1.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3640    0.4542    3.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4742    2.9220    3.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6202    4.7899    2.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5277    3.0159   -0.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4325   -3.4069   -0.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  2 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3  4  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4  5  1  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  2  0  0  0  0
 13 14  2  0  0  0  0
 13 33  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 35  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  2  0  0  0  0
 19 38  1  0  0  0  0
M  END
$$$$