Molecule Editor

Molecule ID: FYI-1006257 Edit

Molecule Structure InChIKey: MIPSNSQTGQNDEX-UHFFFAOYSA-N

Molecule Structure SMILES String: COc5ccc4[nH]c2c(CCN3CC1CC(O)OCC1CC23)c4c5

Download SDF Download SVG Structure in 2D SDF:

FYI-1006257
FYIcenter.com

 24 28  0  0  0  0  0  0  0  0999 V2000
    9.8137   10.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6011   10.8568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3887   10.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1763   10.8568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9638   10.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9638    8.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9235    7.8201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4929    6.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8853    6.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7081    5.5547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1387    4.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7464    4.1296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770    2.8505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7846    2.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    1.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2534    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    3.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9617    3.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5312    5.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9235    5.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1763    8.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3887    8.7568    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  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  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  1  0  0  0  0
 18 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 20 14  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 22  8  1  0  0  0  0
 22 12  1  0  0  0  0
 23  9  1  0  0  0  0
 23  6  1  0  0  0  0
 24 23  2  0  0  0  0
 24  3  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006257-3D
FYIcenter.com

 48 52  0  0  1  0  0  0  0  0999 V2000
    1.0682    0.3445    0.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3424    0.2141    0.0655 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9955    1.3659   -0.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8100    2.6347    0.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6399    3.7232   -0.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6697    3.4924   -1.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7108    4.2987   -1.4885 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5046    3.5367   -2.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8718    2.3310   -2.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4948    1.3025   -3.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2339    1.9885   -4.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8210    3.3275   -4.3178 N   0  0  3  0  0  0  0  0  0  0  0  0
    9.0382    3.6308   -5.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3703    3.4026   -4.2980 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9404    1.9988   -4.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6789    1.0425   -3.4210 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.2231   -0.2343   -3.6980 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3036    1.5896   -2.2722 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5392    2.6753   -1.7608 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3165    3.8391   -2.7904 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.9783    4.6194   -2.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8687    3.6625   -2.8922 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8048    2.2403   -1.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9788    1.1738   -1.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6571   -0.6643    0.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3909    0.9129    0.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1396    0.7874    1.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0482    2.8034    1.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4987    4.6947    0.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8887    5.2478   -1.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7560    0.5861   -3.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2251    0.7432   -2.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5080    2.1222   -5.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9905    1.2867   -4.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9929    4.6975   -5.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0461    3.1257   -6.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0766    4.0926   -4.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0300    2.0958   -4.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5907    1.5792   -5.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6100    0.8898   -3.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1362   -0.0887   -3.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0649    3.0732   -0.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6267    2.2494   -1.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1522    4.5341   -2.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9456    5.5458   -3.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9279    4.9110   -1.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2600    2.7515   -2.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1344    0.1886   -1.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 24  2  0  0  0  0
  4  5  2  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  6 23  2  0  0  0  0
  7  8  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  2  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  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 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 21  1  0  0  0  0
 20 44  1  0  0  0  0
 21 22  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 24  1  0  0  0  0
 24 48  1  0  0  0  0
M  END
$$$$