Molecule FYI-1004472

A

Molecule Summary:

ID: FYI-1004472
Names:
InChIKey: GOONVKOHIBCQRZ-RKRMHJIESA-N
SMILES: COCC(=O)N1CCN2C[C@H]1C(=O)NC[C@H]5O[C@@H](CC(=O)N[C@H]4C[C@@H](C2=O)N(Cc3ccc(C(F)(F)F)cc3)C4)[C@H](O)[C@@H]5O

Received at FYIcenter.com on: 2023-09-07

Molecule ID: FYI-1004472 Edit

Molecule Structure InChIKey: GOONVKOHIBCQRZ-RKRMHJIESA-N

Molecule Structure SMILES String: COCC(=O)N1CCN2C[C@H]1C(=O)NC[C@H]5O[C@@H](CC(=O)N[C@H]4C[C@@H](C2=O)N(Cc3ccc(C(F)(F)F)cc3)C4)[C@H](O)[C@@H]5O

Download SDF Download SVG Structure in 2D SDF:

FYI-1004472
FYIcenter.com

 44 48  0  0  1  0  0  0  0  0999 V2000
    7.0919   16.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0919   15.2427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2509   14.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0764   13.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1571   12.1847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7326   12.5185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7326   11.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5530   10.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3732   11.1563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3732   12.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5530   13.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5530   14.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3732   15.2427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7326   15.2427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7439   14.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6961   13.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2383   12.6981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0919   11.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9122   10.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9122    9.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0919    8.4321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7326    8.4321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4753    8.6192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3732    9.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2713    8.6192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6922    7.3237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8916    6.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4456    4.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6450    3.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1991    2.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5537    2.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3544    3.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8003    4.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1077    1.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3521    1.7984    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6617    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8634    0.6903    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0543    7.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1936   10.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.1315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3922   12.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7435   12.3117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7111   13.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2387   14.9182    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  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 11  6  1  1  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 16 17  1  6  0  0  0
 18 17  1  1  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 20  1  0  0  0  0
 23 22  1  6  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 25 26  1  6  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  2  0  0  0  0
 30 29  1  0  0  0  0
 31 30  2  0  0  0  0
 32 31  1  0  0  0  0
 33 32  2  0  0  0  0
 33 28  1  0  0  0  0
 34 31  1  0  0  0  0
 35 34  1  0  0  0  0
 36 34  1  0  0  0  0
 37 34  1  0  0  0  0
 38 26  1  0  0  0  0
 38 23  1  0  0  0  0
 39 25  1  0  0  0  0
 39  9  1  0  0  0  0
 40 39  2  0  0  0  0
 41 18  1  0  0  0  0
 41 42  1  1  0  0  0
 43 41  1  0  0  0  0
 43 16  1  0  0  0  0
 43 44  1  1  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004472-3D
FYIcenter.com

 80 84  0     1  0  0  0  0  0999 V2000
   -9.1715    0.0874    0.2530 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9834    1.8955    0.1020 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2568    0.9357    2.0338 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8749   -1.8280    0.8149 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6081   -3.7772   -0.4579 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6156   -2.5595    1.9913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4279    0.2620   -2.3540 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9178   -4.4510    0.6069 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2840    0.3930   -0.7986 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9305    4.3886    1.4860 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4707    6.4037    0.0596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3026   -1.8242   -0.9895 N   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4983    1.4283   -0.5990 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -3.1278   -1.1041 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6062    3.2899   -0.0806 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7151    1.1174    0.8679 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4820   -0.8621   -0.2157 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2552   -2.9572   -0.5385 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3057   -1.6836    0.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3425   -2.7712   -1.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1140    0.3036   -1.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3920   -3.0202    0.1935 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9762   -0.9793    1.2128 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7894   -2.6438   -0.2657 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2497   -1.7529    0.8717 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2716   -2.5102   -0.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4780    2.0811    0.7542 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0351    1.5508    0.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4678   -3.4552   -0.9437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4194    2.6668   -1.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9962    3.2273   -1.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8714    0.3390    0.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0843   -3.7555   -0.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4987    1.0779    0.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5099   -1.6825    0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4198    4.3373    0.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8905   -1.3278    1.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2762   -1.2696   -1.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6677    5.4620   -0.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0372   -0.5607    1.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4230   -0.5024   -0.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8036   -0.1479    0.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0278    0.6750    0.7137 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7783    7.5274   -0.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0459   -0.4122    0.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4844   -3.8207    0.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6430   -1.1476    0.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4817   -1.9612    1.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9329   -2.3317   -2.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7957   -3.7227   -1.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4317   -3.8072    0.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8814   -0.8016    2.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7494   -2.0706   -1.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1107   -1.1295    0.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3011   -2.6025   -1.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6170   -3.4341   -0.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8313   -2.8273    0.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7491    2.3184    1.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0249    0.6162    1.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6141    2.2666    1.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8452   -4.3593   -1.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4051   -2.6599   -1.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0897    3.3852   -0.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7913    2.5227   -2.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7513    0.9623    0.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7943    0.1626   -0.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6396    2.5906   -2.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9734    4.2080   -1.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8255    1.7232    1.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5101   -3.4588   -0.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8586   -1.9573    2.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3021   -1.6410    2.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9952   -1.5422   -2.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7157    5.9285   -0.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1852    5.0750   -1.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3157   -0.2945    2.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0140   -0.1859   -1.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4022    8.2148   -0.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8611    8.0468   -1.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3335    7.2086   -1.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 43  1  0  0  0  0
  2 43  1  0  0  0  0
  3 43  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5 24  1  0  0  0  0
  5 70  1  0  0  0  0
  6 25  1  0  0  0  0
  6 71  1  0  0  0  0
  7 21  2  0  0  0  0
  8 33  2  0  0  0  0
  9 34  2  0  0  0  0
 10 36  2  0  0  0  0
 11 39  1  0  0  0  0
 11 44  1  0  0  0  0
 12 17  1  0  0  0  0
 12 20  1  0  0  0  0
 12 26  1  0  0  0  0
 13 21  1  0  0  0  0
 13 28  1  0  0  0  0
 13 30  1  0  0  0  0
 14 18  1  0  0  0  0
 14 33  1  0  0  0  0
 14 55  1  0  0  0  0
 15 27  1  0  0  0  0
 15 31  1  0  0  0  0
 15 36  1  0  0  0  0
 16 32  1  0  0  0  0
 16 34  1  0  0  0  0
 16 69  1  0  0  0  0
 17 19  1  0  0  0  0
 17 21  1  0  0  0  0
 17 45  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 22 24  1  0  0  0  0
 22 29  1  0  0  0  0
 22 51  1  0  0  0  0
 23 25  1  0  0  0  0
 23 32  1  0  0  0  0
 23 52  1  0  0  0  0
 24 25  1  0  0  0  0
 24 53  1  0  0  0  0
 25 54  1  0  0  0  0
 26 35  1  0  0  0  0
 26 56  1  0  0  0  0
 26 57  1  0  0  0  0
 27 28  1  0  0  0  0
 27 34  1  0  0  0  0
 27 58  1  0  0  0  0
 28 59  1  0  0  0  0
 28 60  1  0  0  0  0
 29 33  1  0  0  0  0
 29 61  1  0  0  0  0
 29 62  1  0  0  0  0
 30 31  1  0  0  0  0
 30 63  1  0  0  0  0
 30 64  1  0  0  0  0
 31 67  1  0  0  0  0
 31 68  1  0  0  0  0
 32 65  1  0  0  0  0
 32 66  1  0  0  0  0
 35 37  2  0  0  0  0
 35 38  1  0  0  0  0
 36 39  1  0  0  0  0
 37 40  1  0  0  0  0
 37 72  1  0  0  0  0
 38 41  2  0  0  0  0
 38 73  1  0  0  0  0
 39 74  1  0  0  0  0
 39 75  1  0  0  0  0
 40 42  2  0  0  0  0
 40 76  1  0  0  0  0
 41 42  1  0  0  0  0
 41 77  1  0  0  0  0
 42 43  1  0  0  0  0
 44 78  1  0  0  0  0
 44 79  1  0  0  0  0
 44 80  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-10, 1447👍, 0💬