Molecule Editor

Molecule ID: FYI-1015764 Edit

Molecule Structure InChIKey: BMAJJBHGPUHERB-LICLKQGHSA-N

Molecule Structure SMILES String: COc2ccc(CCNCC(O)COc1ccc(/C(C)=C/C#N)cc1)cc2OC

Download SDF Download SVG Structure in 2D SDF:

FYI-1015764
FYIcenter.com

 29 30  0  0  0  0  0  0  0  0999 V2000
   20.6114    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    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    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  3  0  0  0  0
 24 20  1  0  0  0  0
 25 19  1  0  0  0  0
 26 25  2  0  0  0  0
 26 16  1  0  0  0  0
 27 13  1  0  0  0  0
 28  8  1  0  0  0  0
 29 28  2  0  0  0  0
 29  3  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1015764-3D
FYIcenter.com

 57 58  0     1  0  0  0  0  0999 V2000
   -2.5194   -3.0133    0.6623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3076   -5.5146    0.7400 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2067    2.8001    1.1415 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7698    1.9275    0.5127 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6900   -2.7939   -0.7822 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4408    5.2566   -1.3010 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2814   -3.8056    0.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9581   -4.5750   -0.2804 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8358   -2.0394   -0.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2584   -0.9696   -1.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1633   -3.6760   -0.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4582   -0.1957   -0.8149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2819    0.9586   -0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7445   -0.6336   -1.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3917    1.6749    0.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8544    0.0827   -0.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6780    1.2369    0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0770   -1.7686    0.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8898   -0.8192    1.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8323   -1.4501   -0.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2132    0.7671    0.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4579    0.4486    1.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4005   -0.1823   -0.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8058    2.0891    0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8601    3.1794    1.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8050    2.5107    1.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0487    1.4127    0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4779    2.8963   -0.8844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0110    4.1959   -1.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0769   -3.3462    1.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0949   -4.5229    0.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7192   -5.1446   -1.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6778   -2.7173   -0.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5842   -1.5566    0.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4277   -0.2778   -1.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4929   -1.4299   -2.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9182   -3.2365   -1.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9125   -2.9783   -1.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0171   -4.2903   -0.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2588    1.2484    0.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8935   -1.5325   -1.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0742   -6.0210    0.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8224   -0.3167   -0.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3005   -1.0616    2.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0295   -2.1695   -1.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2948    1.1762    2.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9964    0.0419   -1.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5414    1.7153    1.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3650    3.4115    0.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2925    2.7055    2.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9007    4.0939    2.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3446    2.4254    2.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3127    3.4260    0.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2246    0.4227    0.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1927    1.4232   -0.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8006    2.0849    0.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7556    2.5496   -1.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 18  1  0  0  0  0
  2  8  1  0  0  0  0
  2 42  1  0  0  0  0
  3 15  1  0  0  0  0
  3 25  1  0  0  0  0
  4 17  1  0  0  0  0
  4 27  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 37  1  0  0  0  0
  6 29  3  0  0  0  0
  7  8  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 11  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 40  1  0  0  0  0
 14 16  2  0  0  0  0
 14 41  1  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 16 43  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 22  1  0  0  0  0
 19 44  1  0  0  0  0
 20 23  2  0  0  0  0
 20 45  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 26  1  0  0  0  0
 24 28  2  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 27 54  1  0  0  0  0
 27 55  1  0  0  0  0
 27 56  1  0  0  0  0
 28 29  1  0  0  0  0
 28 57  1  0  0  0  0
M  END
$$$$