Molecule Editor

Molecule ID: FYI-1015867 Edit

Molecule Structure InChIKey: GXIXLAIENQBGQK-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(O)c3ccc(c2cnc(c1ccc(C(=O)O)cc1)cn2)cc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1015867
FYIcenter.com

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.3800    1.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1083    1.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0674    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2875    0.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5784    0.9395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9617    2.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0543    3.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7634    2.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2802    2.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684    3.9294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0163    4.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0257    3.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3324    1.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6667    2.0610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2313    4.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4556    4.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9568    6.1404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5122    4.1665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2095    5.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9669    4.8608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7462    3.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7679    2.7086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0105    3.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  1  9  1  0  0  0  0
  1  5  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 10 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 13  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 16 24  1  0  0  0  0
 16 20  2  0  0  0  0
 13 22  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1015867-3D
FYIcenter.com

 36 38  0     0  0  0  0  0  0999 V2000
    7.5465    1.0708   -0.6028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5481    1.0707    0.6026 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7345   -0.8899    0.5318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7360   -0.8899   -0.5318 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7390   -0.0179    1.1933 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7346   -0.0180   -1.1932 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7778   -0.0182   -0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7793   -0.0181    0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3369   -0.0181   -0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3326   -0.0180    0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4713   -1.0640    0.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4794    1.0279   -0.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4809    1.0280    0.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4726   -1.0640   -0.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6131   -0.0181   -1.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6088   -0.0180    1.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5675   -0.0181    0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5689   -0.0182   -0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660   -1.0641    0.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8742    1.0279   -0.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8756    1.0280    0.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8674   -1.0641   -0.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0214   -0.0182    0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0229   -0.0183   -0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9418   -1.8898    1.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9575    1.8552   -1.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9588    1.8551    1.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9429   -1.8896   -1.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0794   -0.0228   -2.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0753   -0.0224    2.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3876   -1.8886    1.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3804    1.8623   -1.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3819    1.8623    1.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3889   -1.8886   -1.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5274    1.0609   -0.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5289    1.0609    0.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 35  1  0  0  0  0
  2 24  1  0  0  0  0
  2 36  1  0  0  0  0
  3 23  2  0  0  0  0
  4 24  2  0  0  0  0
  5  9  2  0  0  0  0
  5 16  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 19  1  0  0  0  0
 11 25  1  0  0  0  0
 12 20  2  0  0  0  0
 12 26  1  0  0  0  0
 13 21  1  0  0  0  0
 13 27  1  0  0  0  0
 14 22  2  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 17 23  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 18 24  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
M  END
$$$$