Molecule Editor

Molecule ID: FYI-1009978 Edit

Molecule Structure InChIKey: QXATWTMPZKHULZ-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(Nc2ccc1[nH]nnc1c2)c3ccccn3

Download SDF Download SVG Structure in 2D SDF:

FYI-1009978
FYIcenter.com

 18 20  0  0  0  0  0  0  0  0999 V2000
    3.3669    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3669    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0042    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6415    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0042    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  2  9  1  0  0  0  0
  3  7  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 12 13  2  0  0  0  0
 11 18  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1009978-3D
FYIcenter.com

 27 29  0  0  0  0  0  0  0  0999 V2000
    0.9538    0.1445    0.0030 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1672   -0.0455    0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8167   -1.2067   -0.3694 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1692   -2.3434   -0.9109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8798   -2.2667   -1.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1830   -3.3903   -1.9183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8473   -4.6032   -1.8013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4916   -5.8905   -2.0829 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4823   -6.7532   -1.8065 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5048   -6.0467   -1.3353 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1396   -4.7251   -1.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8329   -3.5794   -0.8770 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0343    1.0394    0.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4137    2.1740    1.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2063    3.2131    1.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5876    3.0901    1.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1218    1.9190    0.9599 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3836    0.8770    0.5040 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8014   -1.2665   -0.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3748   -1.3093   -1.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8213   -3.3029   -2.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3858   -6.2459   -2.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8343   -3.6868   -0.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3303    2.2445    1.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7456    4.1083    1.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2322    3.8932    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1994    1.7965    0.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  2  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  2  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  2  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
M  END
$$$$