Molecule FYI-1003005

A

Molecule Summary:

ID: FYI-1003005
Names:
InChIKey: UCLJSASYJKYCRD-UHFFFAOYSA-N
SMILES: C=CCOCC(CC)(COCC=C)COC(=O)Nc1ccc(C)c(NC(=O)OCC(CC)(COCC=C)COCC=C)c1

Received at FYIcenter.com on: 2023-05-06

Molecule ID: FYI-1003005 Edit

Molecule Structure InChIKey: UCLJSASYJKYCRD-UHFFFAOYSA-N

Molecule Structure SMILES String: C=CCOCC(CC)(COCC=C)COC(=O)Nc1ccc(C)c(NC(=O)OCC(CC)(COCC=C)COCC=C)c1

Download SDF Download SVG Structure in 2D SDF:

FYI-1003005
FYIcenter.com

 43 43  0  0  0  0  0  0  0  0999 V2000
   16.9741   12.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7615   13.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   12.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   13.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   12.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118   13.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118   11.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   11.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118   14.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   15.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   16.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   17.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   18.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994   12.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   13.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   12.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   11.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621   13.2999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   12.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   13.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248   12.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248   11.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  6  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  2  0  0  0  0
 14  6  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 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 22  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 28 26  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 30  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  2  0  0  0  0
 38 30  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 41  2  0  0  0  0
 43 24  2  0  0  0  0
 43 19  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003005-3D
FYIcenter.com

 93 93  0  0  0  0  0  0  0  0999 V2000
    9.9574   -1.0376    5.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4057   -0.0079    4.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1719    1.1037    3.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8471    1.1106    2.3673 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5173    2.1687    1.6716 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1740    2.1371    0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6364    2.3653    0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0799    2.4334   -1.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9783    3.2549   -0.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6588    4.5451   -0.0227 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3994    5.5686   -0.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0506    6.8833   -0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9380    7.7185    0.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6201    0.7591   -0.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4420    0.6686   -1.8444 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5545    0.4696   -2.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6832    0.3311   -2.1865 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1844    0.5898   -3.9279 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0836    0.8551   -4.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7077    1.8580   -5.8671 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5399    2.1939   -6.9250 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7397    1.4978   -7.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5222    1.9741   -8.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1276    0.4518   -6.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3218   -0.3162   -6.4337 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9864   -0.6743   -7.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5788   -0.5146   -8.7247 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1392   -1.3550   -7.2988 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7125   -2.0958   -8.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0317   -1.5456   -9.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3748   -2.5167  -10.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6442   -2.2176  -11.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8514   -0.1134   -9.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6507    0.8101   -8.5243 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4320    2.1325   -9.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1742    2.9873   -7.8044 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5570    4.2639   -7.6847 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1631   -1.5298   -7.9936 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4027   -2.8523   -7.5095 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4197   -2.8650   -6.5134 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5024   -4.2607   -5.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3277   -4.5996   -4.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3011    0.1757   -5.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3351   -1.8068    5.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0328   -1.1442    5.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3230    0.0508    4.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2519    0.9674    3.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8775    2.0553    4.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5990    2.0492    1.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2207    3.1262    2.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3636    3.3015    0.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0946    1.5719    0.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5620    3.2147   -2.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0093    2.6632   -1.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1788    1.4787   -1.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7778    3.2606   -1.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0524    3.0776   -0.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1234    5.5880   -1.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4728    5.3638   -0.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0014    7.1669   -0.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9952    7.4769    0.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6200    8.6662    0.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0240   -0.0481    0.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6644    0.5704   -0.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2300    0.9109   -4.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7983    2.4342   -5.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2545    3.0294   -7.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2089    2.9769   -8.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3482    1.3220   -9.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5822    2.0458   -8.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6245   -0.8495   -5.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9667   -2.2462   -9.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8986   -3.1021   -8.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5372   -2.5241  -10.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4546   -3.5429   -9.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5864   -1.2547  -11.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7855   -2.9833  -11.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5352   -2.2258  -10.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0084   -0.0745  -10.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7520    0.2047  -10.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5598    2.1457   -9.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3161    2.4761   -9.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6352    2.5166   -6.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0888    4.7763   -8.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3326    4.8245   -6.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9070   -0.8787   -7.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0911   -1.1475   -8.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1768   -2.1532   -5.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3769   -2.5838   -6.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7081   -5.0374   -6.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1059   -3.8577   -3.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3906   -5.6373   -4.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5689   -0.6247   -4.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  2  3  1  0  0  0  0
  2 46  1  0  0  0  0
  3  4  1  0  0  0  0
  3 47  1  0  0  0  0
  3 48  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 49  1  0  0  0  0
  5 50  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 51  1  0  0  0  0
  7 52  1  0  0  0  0
  8 53  1  0  0  0  0
  8 54  1  0  0  0  0
  8 55  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
 11 12  1  0  0  0  0
 11 58  1  0  0  0  0
 11 59  1  0  0  0  0
 12 13  2  0  0  0  0
 12 60  1  0  0  0  0
 13 61  1  0  0  0  0
 13 62  1  0  0  0  0
 14 15  1  0  0  0  0
 14 63  1  0  0  0  0
 14 64  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 65  1  0  0  0  0
 19 20  1  0  0  0  0
 19 43  2  0  0  0  0
 20 21  2  0  0  0  0
 20 66  1  0  0  0  0
 21 22  1  0  0  0  0
 21 67  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 68  1  0  0  0  0
 23 69  1  0  0  0  0
 23 70  1  0  0  0  0
 24 25  1  0  0  0  0
 24 43  1  0  0  0  0
 25 26  1  0  0  0  0
 25 71  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
 30 31  1  0  0  0  0
 30 33  1  0  0  0  0
 30 38  1  0  0  0  0
 31 32  1  0  0  0  0
 31 74  1  0  0  0  0
 31 75  1  0  0  0  0
 32 76  1  0  0  0  0
 32 77  1  0  0  0  0
 32 78  1  0  0  0  0
 33 34  1  0  0  0  0
 33 79  1  0  0  0  0
 33 80  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 81  1  0  0  0  0
 35 82  1  0  0  0  0
 36 37  2  0  0  0  0
 36 83  1  0  0  0  0
 37 84  1  0  0  0  0
 37 85  1  0  0  0  0
 38 39  1  0  0  0  0
 38 86  1  0  0  0  0
 38 87  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 88  1  0  0  0  0
 40 89  1  0  0  0  0
 41 42  2  0  0  0  0
 41 90  1  0  0  0  0
 42 91  1  0  0  0  0
 42 92  1  0  0  0  0
 43 93  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-05-31, 2436👍, 0💬