Molecule Editor

Molecule ID: FYI-1007703 Edit

Molecule Structure InChIKey: QLRJKHYQXMEKGM-UHFFFAOYSA-N

Molecule Structure SMILES String: C#CCCCCCNC(CC1(C)N=N1)C(=O)O

Download SDF Download SVG Structure in 2D SDF:

FYI-1007703
FYIcenter.com

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.2877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2011    4.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1776    5.5792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3851    3.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7005    2.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0752    2.9750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6607    4.9621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1538    2.5812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2082    1.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2441    4.3517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4616    0.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014    1.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7041    0.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7684    1.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9541    0.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1398    0.0000    0.0000 C   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  4  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  2  0  0  0  0
 11  6  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  3  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007703-3D
FYIcenter.com

 36 36  0  0  1  0  0  0  0  0999 V2000
    1.1758    4.0677    0.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4554    4.1146    0.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9471    4.1692    0.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3442    2.8672    1.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8333    2.8644    1.7950 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2500    1.5477    2.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7635    1.4512    2.7853 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3563    2.2622    3.8303 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7051    2.1698    5.1389 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.6637    0.7559    5.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9807    0.0057    6.2618 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.8368   -1.2596    7.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9691   -0.4365    5.2790 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1837    0.6305    5.8182 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3227    3.2437    6.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6012    3.8723    6.7911 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5835    3.6470    5.8263 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1299    4.0297    0.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1660    5.0421    1.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4874    4.2779   -0.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0908    2.0050    0.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7644    2.7610    2.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0153    3.7312    2.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4170    3.0076    0.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0271    0.7221    1.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6127    1.3744    3.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2699    1.8546    1.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1045    0.4070    2.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3419    3.2317    3.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6606    2.5359    4.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1351    0.0812    5.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0086    0.8535    6.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4497   -1.1003    8.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8094   -1.7607    7.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1673   -1.9648    6.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9725    3.0196    5.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 36  1  0  0  0  0
M  END
$$$$