Molecule Editor

Molecule ID: FYI-1005950 Edit

Molecule Structure InChIKey: JMWLXKIXSPIJQH-SFTDATJTSA-N

Molecule Structure SMILES String: CCN([C@@H](CCc1ccccc1)C(=O)O)[C@H]3CCc2ccccc2N(CC(=O)O)C3=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1005950
FYIcenter.com

 31 33  0  0  1  0  0  0  0  0999 V2000
    9.6995    6.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    6.8917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    7.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    9.6917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    9.6917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    5.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0133    4.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7017    3.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5747    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8747    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5747    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9747    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6747    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9747    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8475    3.5194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2124    3.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1646    4.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7520    5.5719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5295    3.9226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5360    4.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6306    5.7572    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  1  1  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 12  7  1  0  0  0  0
 13  4  1  0  0  0  0
 14 13  2  0  0  0  0
 15 13  1  0  0  0  0
 16  3  1  6  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 24 19  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  2  0  0  0  0
 29 27  1  0  0  0  0
 30 25  1  0  0  0  0
 30 16  1  0  0  0  0
 31 30  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005950-3D
FYIcenter.com

 59 61  0  0  1  0  0  0  0  0999 V2000
    3.3671   -0.8500    1.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3125   -0.5976    0.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4241   -1.7060   -0.6911 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0477   -1.2339   -2.1080 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8133   -0.0261   -2.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2431    0.3568   -4.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9264    1.4311   -4.9856 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2195    1.8993   -4.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8229    2.8228   -5.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1486    3.2852   -6.7346 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8634    2.8262   -7.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2599    1.9078   -6.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8978   -2.3512   -3.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8347   -2.9094   -3.3932 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0303   -2.6476   -3.8390 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4208   -2.8123   -0.5841 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1813   -3.5459    0.6175 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2286   -5.1814    0.8216 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2587   -6.2560    0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6080   -7.6223    0.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7278   -8.5802   -0.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4690   -8.2134   -0.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0871   -6.8863   -0.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9906   -5.9483   -0.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7357   -4.6009   -0.5058 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6896   -3.9819    0.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8331   -4.0511    1.8568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8753   -4.1577    2.4917 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6515   -3.8897    2.5122 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7961   -4.0242   -1.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4125   -4.5879   -2.1033 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1964    0.0970    2.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3392   -1.2157    2.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5789   -1.5286    2.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0321    0.1906    0.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3148   -0.1560    0.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0105   -0.8785   -2.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8783   -0.2674   -2.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7257    0.8566   -2.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1936    0.6509   -4.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2382   -0.5239   -4.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7949    1.5452   -3.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8328    3.1732   -5.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6267    3.9910   -7.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3369    3.1689   -7.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2624    1.5464   -6.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8619   -2.3734   -3.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2416   -2.4712   -1.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0136   -3.0732    1.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2462   -3.3119    0.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2310   -5.4928    0.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2358   -5.3351    1.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5774   -7.9526    0.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0393   -9.6197   -0.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8147   -8.9484   -1.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1545   -6.5721   -1.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7592   -4.5074    0.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5368   -2.9398    0.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1294   -3.8127    1.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  2  3  1  0  0  0  0
  2 35  1  0  0  0  0
  2 36  1  0  0  0  0
  3  4  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 37  1  1  0  0  0
  5  6  1  0  0  0  0
  5 38  1  0  0  0  0
  5 39  1  0  0  0  0
  6  7  1  0  0  0  0
  6 40  1  0  0  0  0
  6 41  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  8 42  1  0  0  0  0
  9 10  1  0  0  0  0
  9 43  1  0  0  0  0
 10 11  2  0  0  0  0
 10 44  1  0  0  0  0
 11 12  1  0  0  0  0
 11 45  1  0  0  0  0
 12 46  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 47  1  0  0  0  0
 16 17  1  0  0  0  0
 16 30  1  0  0  0  0
 16 48  1  6  0  0  0
 17 18  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 19  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  2  0  0  0  0
 20 21  2  0  0  0  0
 20 53  1  0  0  0  0
 21 22  1  0  0  0  0
 21 54  1  0  0  0  0
 22 23  2  0  0  0  0
 22 55  1  0  0  0  0
 23 24  1  0  0  0  0
 23 56  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  1  0  0  0  0
 26 27  1  0  0  0  0
 26 57  1  0  0  0  0
 26 58  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 59  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
$$$$