Molecule FYI-1009847

A

Molecule Summary:

ID: FYI-1009847
Names:
InChIKey: JDIQMZJCZUMKHX-SBEPJQGCSA-N
SMILES: CC[C@@H](C)[C@@H](NC(=O)[C@H](O)Cc1ccc(O)c(Br)c1)C(=O)N3[C@H](C(=O)NCCCC/N=C(N)\\N)C[C@@H]2CC[C@@H](OS(=O)(=O)O)C[C@@H]23

Received at FYIcenter.com on: 2024-05-19

Molecule ID: FYI-1009847 Edit

Molecule Structure InChIKey: JDIQMZJCZUMKHX-SBEPJQGCSA-N

Molecule Structure SMILES String: CC[C@@H](C)[C@@H](NC(=O)[C@H](O)Cc1ccc(O)c(Br)c1)C(=O)N3[C@H](C(=O)NCCCC/N=C(N)\N)C[C@@H]2CC[C@@H](OS(=O)(=O)O)C[C@@H]23

Download SDF Download SVG Structure in 2D SDF:

FYI-1009847
FYIcenter.com

 46 48  0  0  1  0  0  0  0  0999 V2000
    9.3078    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6393    0.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6796    1.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0111    0.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3885    2.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0570    2.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0167    2.0244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7660    4.3306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1028    5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8028    6.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1028    7.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    7.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0028    6.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6333    6.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    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
    6.0622    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2028    6.5835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9028    7.7959    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.1152    7.0959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6903    8.4959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6028    9.0083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4289    3.4653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7604    3.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0515    1.6633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8008    3.9695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1323    3.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1727    4.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5042    4.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5446    4.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2536    6.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9221    6.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8817    5.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2939    7.2840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8761    4.5451    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   14.5098    5.3389    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
  3  4  1  6  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  8  1  6  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  1  0  0  0  0
 14 13  1  6  0  0  0
 14  9  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 16  8  1  0  0  0  0
 16 17  1  6  0  0  0
 18 17  2  0  0  0  0
 19 17  1  0  0  0  0
 20 19  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  2  0  0  0  0
 26 25  1  0  0  0  0
 27 25  1  0  0  0  0
 11 28  1  1  0  0  0
 29 28  1  0  0  0  0
 30 29  2  0  0  0  0
 31 29  2  0  0  0  0
 32 29  1  0  0  0  0
  5 33  1  6  0  0  0
 34 33  1  0  0  0  0
 35 34  2  0  0  0  0
 36 34  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  2  0  0  0  0
 40 39  1  0  0  0  0
 41 40  2  0  0  0  0
 42 41  1  0  0  0  0
 43 42  2  0  0  0  0
 43 38  1  0  0  0  0
 44 41  1  0  0  0  0
 45 40  1  0  0  0  0
 36 46  1  6  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1009847-3D
FYIcenter.com

 91 93  0  0  1  0  0  0  0  0999 V2000
   12.3255   -0.1935   -4.7999 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2957   -1.6380   -4.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8659   -2.2254   -4.1034 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1189   -2.2121   -5.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8826   -3.6769   -3.4964 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5735   -3.6625   -2.1895 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7470   -4.3577   -1.9622 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2658   -5.0601   -2.8134 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3582   -4.1747   -0.5402 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5995   -2.7891   -0.3095 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6482   -5.0192   -0.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3259   -5.0109    0.9351 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3262   -4.0689    1.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0101   -4.0741    2.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6957   -5.0264    3.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3736   -5.0389    4.5822 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6984   -5.9719    3.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2527   -7.2985    4.4238 Br  0  0  0  0  0  0  0  0  0  0  0  0
   15.0174   -5.9685    1.9157 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4126   -4.2635   -3.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5037   -3.5232   -2.9131 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1629   -5.6300   -3.5032 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2415   -6.6212   -3.6647 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8534   -6.6751   -5.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8677   -7.3254   -5.3334 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1114   -6.0440   -6.0520 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4788   -6.0524   -7.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0706   -7.3369   -8.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5748   -7.6646   -8.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6949   -6.5688   -8.6893 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2953   -6.9704   -8.5747 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4101   -6.1615   -9.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5645   -4.9469   -9.5982 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0998   -6.4767   -8.9635 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6166   -7.9786   -3.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2098   -7.7211   -2.7884 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2321   -8.8401   -3.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9309   -8.5267   -3.8715 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5542   -7.0738   -4.1448 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4756   -6.6542   -3.2922 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9474   -7.1263   -3.6459 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6785   -6.8677   -5.0440 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6974   -8.4108   -3.0439 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0561   -6.0442   -2.8398 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7055   -6.0474   -4.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8618   -6.2686   -3.1117 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3593    0.1655   -4.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7812    0.4738   -4.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8973   -0.0963   -5.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8375   -1.6552   -3.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8656   -2.2622   -4.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3285   -1.5660   -3.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6547   -2.7992   -6.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0053   -1.1927   -5.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1090   -2.6173   -5.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4416   -4.3095   -4.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2611   -2.9998   -1.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6222   -4.5140    0.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2860   -2.5028   -0.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3811   -4.6754   -1.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4288   -6.0613   -0.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5942   -3.3253    0.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7813   -3.3299    2.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0697   -4.3624    4.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2667   -6.7306    1.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0363   -6.3902   -2.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2123   -5.6652   -5.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5636   -5.9190   -7.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0124   -5.1756   -7.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6338   -8.1833   -7.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3633   -7.2505   -9.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2870   -7.8533   -7.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3944   -8.6061   -8.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9686   -6.4259   -9.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8492   -5.6287   -8.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5025   -4.7504   -9.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8882   -4.7762  -10.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9464   -7.2778   -8.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5033   -5.7039   -8.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2252   -8.4931   -2.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6054   -8.6361   -4.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3253   -7.7649   -1.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9669   -9.3523   -2.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7435   -9.6254   -3.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1259   -9.0417   -3.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9742   -9.0421   -4.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1592   -7.0358   -5.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0530   -5.2083   -3.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2681   -5.0629   -3.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1143   -5.9691   -5.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5577   -5.7913   -2.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  2  3  1  0  0  0  0
  2 50  1  0  0  0  0
  2 51  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 52  1  1  0  0  0
  4 53  1  0  0  0  0
  4 54  1  0  0  0  0
  4 55  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  5 56  1  6  0  0  0
  6  7  1  0  0  0  0
  6 57  1  0  0  0  0
  7  8  2  0  0  0  0
  9 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9  7  1  0  0  0  0
  9 58  1  1  0  0  0
 10 59  1  0  0  0  0
 11 12  1  0  0  0  0
 11 60  1  0  0  0  0
 11 61  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  2  0  0  0  0
 13 14  2  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
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 64  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 65  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 46  1  0  0  0  0
 23 35  1  0  0  0  0
 23 24  1  0  0  0  0
 23 66  1  1  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 67  1  0  0  0  0
 27 28  1  0  0  0  0
 27 68  1  0  0  0  0
 27 69  1  0  0  0  0
 28 29  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  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 74  1  0  0  0  0
 30 75  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 76  1  0  0  0  0
 33 77  1  0  0  0  0
 34 78  1  0  0  0  0
 34 79  1  0  0  0  0
 35 36  1  0  0  0  0
 35 80  1  0  0  0  0
 35 81  1  0  0  0  0
 36 37  1  0  0  0  0
 36 46  1  0  0  0  0
 36 82  1  1  0  0  0
 37 38  1  0  0  0  0
 37 83  1  0  0  0  0
 37 84  1  0  0  0  0
 38 39  1  0  0  0  0
 38 85  1  0  0  0  0
 38 86  1  0  0  0  0
 39 40  1  0  0  0  0
 39 45  1  0  0  0  0
 39 87  1  6  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  2  0  0  0  0
 41 44  1  0  0  0  0
 44 88  1  0  0  0  0
 45 46  1  0  0  0  0
 45 89  1  0  0  0  0
 45 90  1  0  0  0  0
 46 91  1  1  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-05-29, 1214👍, 0💬