Molecule Editor

Molecule ID: FYI-1013221 Edit

Molecule Structure InChIKey: JPLRVCUWXSKLRN-GACWQNHNSA-N

Molecule Structure SMILES String: CC(C)(C)/C(C=O)=C/C=C\CC(=O)OCCSCCOC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.C/C=C(C)/C(C)(C)C

Download SDF Download SVG Structure in 2D SDF:

FYI-1013221
FYIcenter.com

 47 46  0  0  0  0  0  0  0  0999 V2000
   24.7612    6.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4612    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6737    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1612    4.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2488    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8239    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8239    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2488    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4612    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4364    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6363    1.4000    0.0000 C   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
   19.3990    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1866    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1866    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9742    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    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
    5.0374    1.4000    0.0000 C   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
    2.2373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    4.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    6.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.9000    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  2  1  0  0  0  0
  5  2  1  0  0  0  0
  6  5  2  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
 10  5  1  0  0  0  0
 11 10  1  0  0  0  0
 12  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  1  0  0  0  0
 15 12  1  0  0  0  0
 16  7  1  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
 20 18  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  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 29  1  0  0  0  0
 31 30  2  0  0  0  0
 33 32  1  0  0  0  0
 34 33  2  0  0  0  0
 34 31  1  0  0  0  0
 35 33  1  0  0  0  0
 36 35  1  0  0  0  0
 37 35  1  0  0  0  0
 38 35  1  0  0  0  0
 39 32  2  0  0  0  0
 41 40  2  0  0  0  0
 42 41  1  0  0  0  0
 43 42  1  0  0  0  0
 44 42  1  0  0  0  0
 45 42  1  0  0  0  0
 41 46  1  0  0  0  0
 40 47  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013221-3D
FYIcenter.com

111110  0  0  0  0  0  0  0  0999 V2000
   12.1697    0.2905   -0.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7623    0.9172   -0.8839 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7851   -0.2987   -0.9699 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5696    1.4452    0.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7468    2.0374   -1.9920 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1905    1.7461   -3.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8947    0.6308   -3.7457 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2804    3.2789   -1.8471 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4937    4.4035   -2.7545 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4006    4.7409   -3.7093 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6244    4.2251   -4.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7640    2.8542   -5.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6285    2.5984   -5.9064 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8388    1.9750   -4.6461 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8643    0.7037   -5.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9025   -0.2108   -4.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7802   -1.9271   -5.2729 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.1910   -1.6809   -7.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0702   -2.9953   -7.8130 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9627   -4.0001   -7.3082 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2504   -3.9416   -7.7351 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6856   -3.1112   -8.5230 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1110   -4.9758   -7.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3391   -6.2467   -6.7093 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2138   -7.3263   -6.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4400   -7.3799   -4.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1607   -8.4277   -4.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3039   -8.4509   -2.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5747   -7.2704   -1.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6929   -9.7339   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7846   -8.3175   -2.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6748   -9.4238   -5.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2606  -10.5551   -4.5056 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5518   -9.3594   -6.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1461  -10.4062   -7.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0696  -11.4738   -7.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5562   -9.7537   -8.7436 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4286  -11.1223   -6.9052 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7831   -8.3012   -6.9349 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2374    1.6225    0.7379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5139    0.9949    0.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9027    0.4675   -0.8950 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9820    0.2417   -2.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3897    0.0800   -1.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6406   -1.2745   -0.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8347   -0.0715   -2.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2830    1.2092   -0.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3552   -0.3875   -0.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9608    1.0475   -0.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2670   -0.3007   -1.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2227   -1.1783   -0.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5238   -0.6278   -1.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8628   -0.1308   -0.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7331    0.6323    1.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5471    1.8073    0.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2676    2.2405    0.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0915    2.6223   -4.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5211    3.5857   -0.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8312    5.2342   -2.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2710    5.7862   -4.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5236    4.4031   -3.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7171    4.8914   -5.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0313    0.8496   -6.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8627    0.2743   -5.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7577   -0.2209   -3.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9196    0.1639   -4.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2087   -1.2838   -7.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4997   -0.9633   -7.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2479   -2.8316   -8.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0523   -3.3963   -7.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5319   -4.5210   -6.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9396   -5.2194   -7.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8389   -6.6369   -7.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5288   -6.0302   -5.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9923   -6.5847   -4.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4944   -7.2922   -2.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9639   -6.2988   -2.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7102   -7.3070   -0.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6280   -9.8156   -2.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7806   -9.7293   -0.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1761  -10.6522   -2.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2237   -7.3911   -2.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4218   -9.1374   -2.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8677   -8.2945   -1.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6792  -10.3670   -3.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1766  -11.0364   -8.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7519  -11.9687   -6.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4455  -12.2484   -8.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6998   -9.3819   -9.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0604  -10.4739   -9.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2455   -8.9165   -8.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2440  -11.8193   -6.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1921  -10.4014   -6.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8629  -11.7382   -7.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5852   -8.2358   -8.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0495    1.3452    1.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3661    1.3479    0.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3586    2.7124    0.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2415    1.0226    1.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9255    0.2566   -1.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1650   -0.7445   -2.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1509    0.9992   -2.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0345   -2.0631   -0.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3836   -1.2550    0.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6886   -1.5815   -0.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3505   -0.9177   -3.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9162   -0.2532   -2.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6280    0.8349   -3.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1009    1.4499    0.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1510    2.1314   -1.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3336    0.9565   -0.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3 51  1  0  0  0  0
  3 52  1  0  0  0  0
  3 53  1  0  0  0  0
  4 54  1  0  0  0  0
  4 55  1  0  0  0  0
  4 56  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  2  0  0  0  0
  6 57  1  0  0  0  0
  8  9  1  0  0  0  0
  8 58  1  0  0  0  0
  9 10  2  0  0  0  0
  9 59  1  0  0  0  0
 10 11  1  0  0  0  0
 10 60  1  0  0  0  0
 11 12  1  0  0  0  0
 11 61  1  0  0  0  0
 11 62  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
 15 16  1  0  0  0  0
 15 63  1  0  0  0  0
 15 64  1  0  0  0  0
 16 17  1  0  0  0  0
 16 65  1  0  0  0  0
 16 66  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 67  1  0  0  0  0
 18 68  1  0  0  0  0
 19 20  1  0  0  0  0
 19 69  1  0  0  0  0
 19 70  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 71  1  0  0  0  0
 23 72  1  0  0  0  0
 24 25  1  0  0  0  0
 24 73  1  0  0  0  0
 24 74  1  0  0  0  0
 25 26  1  0  0  0  0
 25 39  2  0  0  0  0
 26 27  2  0  0  0  0
 26 75  1  0  0  0  0
 27 28  1  0  0  0  0
 27 32  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 29 76  1  0  0  0  0
 29 77  1  0  0  0  0
 29 78  1  0  0  0  0
 30 79  1  0  0  0  0
 30 80  1  0  0  0  0
 30 81  1  0  0  0  0
 31 82  1  0  0  0  0
 31 83  1  0  0  0  0
 31 84  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 85  1  0  0  0  0
 34 35  1  0  0  0  0
 34 39  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 36 86  1  0  0  0  0
 36 87  1  0  0  0  0
 36 88  1  0  0  0  0
 37 89  1  0  0  0  0
 37 90  1  0  0  0  0
 37 91  1  0  0  0  0
 38 92  1  0  0  0  0
 38 93  1  0  0  0  0
 38 94  1  0  0  0  0
 39 95  1  0  0  0  0
 40 41  1  0  0  0  0
 40 96  1  0  0  0  0
 40 97  1  0  0  0  0
 40 98  1  0  0  0  0
 41 42  2  0  0  0  0
 41 99  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 43100  1  0  0  0  0
 43101  1  0  0  0  0
 43102  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 45103  1  0  0  0  0
 45104  1  0  0  0  0
 45105  1  0  0  0  0
 46106  1  0  0  0  0
 46107  1  0  0  0  0
 46108  1  0  0  0  0
 47109  1  0  0  0  0
 47110  1  0  0  0  0
 47111  1  0  0  0  0
M  END
$$$$