Molecule FYI-1006826

A

Molecule Summary:

ID: FYI-1006826
Names:
InChIKey: VPBRLYIKEXWSBW-PGWWXQEJSA-N
SMILES: CC3CCC2C(=O)C(OC(NCc1ccc(OC(F)(F)F)cc1)C2C)O[C@]4(C)CCC3O4

Received at FYIcenter.com on: 2024-01-19

Molecule ID: FYI-1006826 Edit

Molecule Structure InChIKey: VPBRLYIKEXWSBW-PGWWXQEJSA-N

Molecule Structure SMILES String: CC3CCC2C(=O)C(OC(NCc1ccc(OC(F)(F)F)cc1)C2C)O[C@]4(C)CCC3O4

Download SDF Download SVG Structure in 2D SDF:

FYI-1006826
FYIcenter.com

 62 65  0  0  1  0  0  0  0  0999 V2000
    5.9709    2.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6228    2.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5146    3.4701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9696    7.2110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8871    6.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8871    5.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7009    4.5314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4688    6.1294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5158    7.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6550    6.8143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6687    8.1925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8412    7.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0275    8.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2137    7.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4000    8.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4000    9.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2137   10.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0275    9.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5862   10.2387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5862   11.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2165   11.6084    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.5862   12.9782    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.9560   11.6084    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2825    8.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2825    9.5538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4688    8.8689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7009    7.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5146    6.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5146    5.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284    4.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1281    5.1913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1642    3.8096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4498    2.6611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8297    1.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1995    1.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1153    3.6995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3190    2.1799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8354    1.1781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6211    4.0655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4495    9.8278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1564    6.3130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5261    6.3130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2137    6.1294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5862    7.4992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2137   11.6084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8412   10.2387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9105    9.5857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2392    7.6139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7839   10.0552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0160    8.4571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8298    7.7722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1449    6.5860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0971    4.0343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8385    5.2957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4424    4.9738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8109    2.7184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0583    2.4224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5784    0.8051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6866    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3427    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3973    0.7532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  2  3  1  0  0  0  0
  2  1  1  1  0  0  0
  5  4  2  0  0  0  0
  6 39  1  6  0  0  0
  6  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  2  1  0  0  0  0
  8  6  1  0  0  0  0
  9 10  1  6  0  0  0
  9 24  1  0  0  0  0
  9  8  1  0  0  0  0
 11 40  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 43  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 46  1  0  0  0  0
 18 13  1  0  0  0  0
 19 16  1  0  0  0  0
 20 19  1  0  0  0  0
 20 21  1  0  0  0  0
 22 20  1  0  0  0  0
 23 20  1  0  0  0  0
 24 25  1  1  0  0  0
 24 27  1  0  0  0  0
 26 49  1  0  0  0  0
 26 24  1  0  0  0  0
 27 50  1  6  0  0  0
 27  5  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 51  1  0  0  0  0
 29 53  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 57  1  0  0  0  0
 32 56  1  0  0  0  0
 33 58  1  6  0  0  0
 33 34  1  0  0  0  0
 33  3  1  0  0  0  0
 33 30  1  0  0  0  0
 34 59  1  0  0  0  0
 35  2  1  0  0  0  0
 35 34  1  0  0  0  0
 35 61  1  0  0  0  0
 38  1  1  0  0  0  0
 41 12  1  0  0  0  0
 42 12  1  0  0  0  0
 44 15  1  0  0  0  0
 45 17  1  0  0  0  0
 47 26  1  0  0  0  0
 48 26  1  0  0  0  0
 52 28  1  0  0  0  0
 54 29  1  0  0  0  0
 55 32  1  0  0  0  0
 60 34  1  0  0  0  0
 62 35  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006826-3D
FYIcenter.com

 62 65  0  0  1  0  0  0  0  0999 V2000
    0.9039   -1.0498   -0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1906   -0.3550    0.1313 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5146    0.8130   -0.8396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8214    2.1087   -0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9928    2.2291    0.8708 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.1189    1.3099    2.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1808    1.1640    2.8902 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6140    0.6592    2.3691 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.6897    1.6414    2.2545 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2114    2.8893    1.7142 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.5642    3.4982    2.8796 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7695    4.7131    2.9386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1322    4.8323    4.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7080    5.6449    5.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1528    5.7543    6.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9858    5.0691    6.9266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3252    5.0977    8.1192 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4658    6.2136    8.9848 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9334    7.3249    8.3787 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2493    6.5113    9.4986 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2840    5.8973   10.0133 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4220    4.2215    5.9701 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9816    4.1038    4.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4343    2.4171    0.4195 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.8131    3.0643   -0.9009 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0086   -0.4625    1.5413 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1838   -1.6175    1.7096 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5473   -2.3680    2.9782 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2262   -2.5845    0.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7432   -2.6187    0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4663   -1.1708    0.3058 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8288   -1.1809    1.7018 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0764   -0.3330   -0.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6831   -1.8962    0.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9043   -1.3699   -1.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9419    0.0863    1.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6522    1.0072   -1.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3355    0.5830   -1.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9101    2.3600    0.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9114    2.9076   -0.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7134    3.1877    1.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6385    0.3574    3.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0823    3.4914    1.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2334    3.5007    3.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9445    4.7716    2.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3865    5.5937    2.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6110    6.2066    5.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6697    6.3801    7.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5362    3.6374    6.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5108    3.4240    3.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7688    1.4000    0.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7600    4.1494   -0.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2075    2.6530   -1.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8500    2.7736   -1.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5450   -2.8125    2.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198   -3.1582    3.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5750   -1.7159    3.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6041   -3.5829    0.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8557   -2.1728   -0.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1787   -3.2796    0.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6103   -2.9400   -1.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2421   -0.6091   -0.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  2  3  1  0  0  0  0
  2 31  1  0  0  0  0
  2 36  1  0  0  0  0
  3  4  1  0  0  0  0
  3 37  1  0  0  0  0
  3 38  1  0  0  0  0
  4  5  1  0  0  0  0
  4 39  1  0  0  0  0
  4 40  1  0  0  0  0
  5  6  1  0  0  0  0
  5 24  1  0  0  0  0
  5 41  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
  8 26  1  0  0  0  0
  8 42  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 10 43  1  0  0  0  0
 11 12  1  0  0  0  0
 11 44  1  0  0  0  0
 12 13  1  0  0  0  0
 12 45  1  0  0  0  0
 12 46  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  2  0  0  0  0
 14 15  2  0  0  0  0
 14 47  1  0  0  0  0
 15 16  1  0  0  0  0
 15 48  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 25  1  0  0  0  0
 24 51  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 27 32  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
 29 30  1  0  0  0  0
 29 58  1  0  0  0  0
 29 59  1  0  0  0  0
 30 31  1  0  0  0  0
 30 60  1  0  0  0  0
 30 61  1  0  0  0  0
 31 32  1  0  0  0  0
 31 62  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-04-14, 2081👍, 0💬