Molecule FYI-1013222

A

Molecule Summary:

ID: FYI-1013222
Names:
InChIKey: DMCYGIOXHRFRAC-CFCQWFKPSA-N
SMILES: C=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.CC(=O)CC(C)(C)C

Received at FYIcenter.com on: 2024-11-25

Molecule ID: FYI-1013222 Edit

Molecule Structure InChIKey: DMCYGIOXHRFRAC-CFCQWFKPSA-N

Molecule Structure SMILES String: C=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.CC(=O)CC(C)(C)C

Download SDF Download SVG Structure in 2D SDF:

FYI-1013222
FYIcenter.com

 48 46  0  0  0  0  0  0  0  0999 V2000
   24.7611    6.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1611    4.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0362    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0362    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0362    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4363    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0362    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6362    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6113    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3989    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3367    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
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8999    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
    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
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    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
    2.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.8000    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  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
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 35 34  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
 34 39  2  0  0  0  0
 39 40  1  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
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013222-3D
FYIcenter.com

116114  0  0  0  0  0  0  0  0999 V2000
   12.1513   11.1733    9.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6649   10.2758    9.9401 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0583    8.8892    9.9560 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6007    8.0178   10.8738 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0527    6.5862   10.9593 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8977    5.6073   10.8237 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9080    5.5894   11.5384 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1475    4.7320    9.8091 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928    3.6696    9.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4161    2.5488   10.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0695    1.7967   10.4360 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.0176    0.5736   11.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3482   -0.1734   11.8605 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3080   -1.1717   12.8939 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6150   -0.7373   14.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8126    0.4324   14.4481 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5949   -1.8607   15.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1055   -3.1802   14.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1435   -4.2550   15.6348 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0250   -5.0665   15.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0164   -6.0820   16.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7462   -6.9658   16.9963 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6094   -6.5875   16.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0681   -8.4510   16.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1062   -6.8181   18.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2090   -6.2235   17.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3478   -7.2308   18.5253 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3366   -5.3756   17.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6362   -5.4646   18.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6003   -6.4533   17.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3453   -4.0858   18.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4241   -5.9098   19.7744 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2751   -4.4206   16.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4126   -0.6772   -1.8650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8858   -0.4394   -1.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8497   -1.3604   -2.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3283   -1.0063   -2.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7426    0.1870   -1.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2833   -2.1707   -1.9267 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5044   -0.6767   -3.7538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1633   -1.2594    1.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6291   -1.0147    1.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9957   -0.0297    2.3003 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6251   -2.0302    1.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1496   -3.0651    2.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9983   -3.8836    2.7401 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0841   -4.0385    1.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9688   -2.3504    3.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8370   12.2063    9.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8689   10.9050    8.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9562   10.6107   10.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7764    8.5643    9.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8857    8.3340   11.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5123    6.4079   11.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8098    6.3664   10.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3043    3.2912    8.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1718    4.0623    9.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6610    1.7695   10.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3428    2.9260   11.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2064   -0.1393   11.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8007    1.0733   12.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1959    0.5070   12.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5391   -0.7089   10.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5704   -1.9633   15.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2322   -1.5576   15.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1067   -3.0463   14.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4701   -3.5191   13.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1679   -4.8858   15.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9217   -6.7217   14.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2851   -5.5487   16.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7214   -7.2148   16.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4479   -8.5814   15.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1665   -9.0703   16.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8103   -8.8745   17.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8539   -5.7705   18.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7360   -7.1674   19.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1775   -7.3989   18.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4914   -7.6030   18.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8720   -6.1196   16.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1553   -7.4506   17.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5287   -6.5561   18.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7532   -3.7407   17.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1988   -4.1286   19.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6563   -3.3190   18.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1400   -6.9609   19.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6658   -5.2943   20.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3545   -5.8162   20.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1254   -3.7781   16.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9660   -0.1340   -1.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1512   -1.7341   -1.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9660   -0.2804   -2.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1577    0.6020   -1.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5678   -2.3936   -2.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4193    0.0317   -0.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3081    1.1295   -1.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8291    0.3210   -1.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2933   -2.4040   -0.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3136   -1.9005   -2.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0368   -3.0826   -2.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9757    0.2442   -4.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0991   -1.4830   -4.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5577   -0.5516   -4.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3234   -0.3051    1.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2916   -1.7143    2.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0208   -1.9149    0.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4681   -1.4525    0.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1729   -2.5420    0.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1727   -3.9980    2.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5985   -3.4184    3.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3233   -4.8963    3.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5408   -4.5938    0.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5217   -4.7703    2.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9102   -3.5077    0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3553   -1.6533    3.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7870   -1.7733    2.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4113   -3.0609    3.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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 51  1  0  0  0  0
  3  4  2  0  0  0  0
  3 52  1  0  0  0  0
  4  5  1  0  0  0  0
  4 53  1  0  0  0  0
  5  6  1  0  0  0  0
  5 54  1  0  0  0  0
  5 55  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 56  1  0  0  0  0
  9 57  1  0  0  0  0
 10 11  1  0  0  0  0
 10 58  1  0  0  0  0
 10 59  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 60  1  0  0  0  0
 12 61  1  0  0  0  0
 13 14  1  0  0  0  0
 13 62  1  0  0  0  0
 13 63  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 64  1  0  0  0  0
 17 65  1  0  0  0  0
 18 19  1  0  0  0  0
 18 66  1  0  0  0  0
 18 67  1  0  0  0  0
 19 20  1  0  0  0  0
 19 33  2  0  0  0  0
 20 21  2  0  0  0  0
 20 68  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 69  1  0  0  0  0
 23 70  1  0  0  0  0
 23 71  1  0  0  0  0
 24 72  1  0  0  0  0
 24 73  1  0  0  0  0
 24 74  1  0  0  0  0
 25 75  1  0  0  0  0
 25 76  1  0  0  0  0
 25 77  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 78  1  0  0  0  0
 28 29  1  0  0  0  0
 28 33  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  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 85  1  0  0  0  0
 32 86  1  0  0  0  0
 32 87  1  0  0  0  0
 33 88  1  0  0  0  0
 34 35  1  0  0  0  0
 34 89  1  0  0  0  0
 34 90  1  0  0  0  0
 34 91  1  0  0  0  0
 35 36  2  0  0  0  0
 35 92  1  0  0  0  0
 36 37  1  0  0  0  0
 36 93  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 38 94  1  0  0  0  0
 38 95  1  0  0  0  0
 38 96  1  0  0  0  0
 39 97  1  0  0  0  0
 39 98  1  0  0  0  0
 39 99  1  0  0  0  0
 40100  1  0  0  0  0
 40101  1  0  0  0  0
 40102  1  0  0  0  0
 41 42  1  0  0  0  0
 41103  1  0  0  0  0
 41104  1  0  0  0  0
 41105  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44106  1  0  0  0  0
 44107  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 45 48  1  0  0  0  0
 46108  1  0  0  0  0
 46109  1  0  0  0  0
 46110  1  0  0  0  0
 47111  1  0  0  0  0
 47112  1  0  0  0  0
 47113  1  0  0  0  0
 48114  1  0  0  0  0
 48115  1  0  0  0  0
 48116  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-12-18, 595👍, 0💬