Molecule Editor

Molecule ID: FYI-1015728 Edit

Molecule Structure InChIKey: IHBKXUZIWIBWQJ-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(O)C(Cc1c[nH]cn1)NC(=O)CCNCc2ccccc2

Download SDF Download SVG Structure in 2D SDF:

FYI-1015728
FYIcenter.com

 23 24  0  0  0  0  0  0  0  0999 V2000
    6.0623    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    3.7834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    5.8834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0583    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4278    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1278    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1909    2.2527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.4834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.3834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8022    5.1012    0.0000 C   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  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
  9  4  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 19 15  1  0  0  0  0
 20 13  1  0  0  0  0
 21 20  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
  1 23  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1015728-3D
FYIcenter.com

 43 44  0  0  1  0  0  0  0  0999 V2000
    3.8192    3.8811   -2.7938 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9655    3.2345   -2.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6559    3.5915   -2.2425 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2433    1.9897   -1.3421 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5315    0.7444   -1.8900 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9221    0.3682   -3.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1334    0.2660   -4.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865   -0.1040   -5.4071 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2332   -0.2213   -4.8629 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2260    0.0525   -3.5786 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6847    1.7820   -1.1992 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3866    2.3252   -0.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    2.9635    0.7485 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8676    2.0152   -0.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6816    3.3014   -0.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1193    2.9927   -0.1967 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9087    4.2270   -0.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4042    3.9576   -0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1731    4.3895   -1.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5547    4.1995   -1.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1810    3.5703   -0.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4291    3.1283    0.7843 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0426    3.3234    0.7979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0687    3.0723   -1.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8417    2.2019   -0.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4458    0.9021   -1.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7332   -0.1100   -1.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0786    0.4253   -4.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7465   -0.2567   -6.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0986   -0.5020   -5.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1806    1.5778   -2.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1189    1.3583   -0.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0832    1.4585    0.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4268    3.9359    0.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4194    3.8581   -1.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3574    2.4214   -1.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6883    4.8646    0.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6337    4.7895   -1.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7006    4.8946   -2.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1414    4.5496   -2.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2602    3.4280   -0.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9188    2.6400    1.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4626    2.9771    1.6541 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  4  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  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  2  0  0  0  0
  9 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 16 36  1  0  0  0  0
 17 18  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 19 20  2  0  0  0  0
 19 39  1  0  0  0  0
 20 21  1  0  0  0  0
 20 40  1  0  0  0  0
 21 22  2  0  0  0  0
 21 41  1  0  0  0  0
 22 23  1  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
M  END
$$$$