Molecule Editor

Molecule ID: FYI-1015413 Edit

Molecule Structure InChIKey: KYOXMGPBBAGMJI-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(Nc1cc(Cl)ccc1O)C2=NCC(Cl)N=C2

Download SDF Download SVG Structure in 2D SDF:

FYI-1015413
FYIcenter.com

 18 19  0  0  0  0  0  0  0  0999 V2000
    9.6995    6.3000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    5.6000    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  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
  7  2  1  0  0  0  0
  8  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  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  2  0  0  0  0
 16 11  1  0  0  0  0
 17 15  1  0  0  0  0
 18 12  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1015413-3D
FYIcenter.com

 27 28  0  0  1  0  0  0  0  0999 V2000
    1.0120    0.1633    0.1907 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2109   -0.0738    0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8402   -0.8606   -0.8509 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2027   -1.4763   -1.9495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9007   -1.1581   -2.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3121   -1.8048   -3.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2886   -1.3837   -3.9042 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0087   -2.7815   -4.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3128   -3.1092   -3.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9039   -2.4535   -2.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1803   -2.7727   -2.2911 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1013    0.5275    1.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3848    0.4817    1.0213 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2200    1.0796    2.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5307    1.8537    3.2187 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8802    3.6052    3.1000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0841    1.7240    3.3292 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4573    1.1474    2.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8276   -1.0645   -0.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3251   -0.3895   -1.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5408   -3.2837   -4.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8424   -3.8746   -4.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5123   -3.4774   -2.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9629    1.7170    1.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7990    0.2635    2.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9699    1.5338    4.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3579    1.0728    2.4047 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 12  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 10  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  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 26  1  0  0  0  0
 17 18  2  0  0  0  0
 18 27  1  0  0  0  0
M  END
$$$$