Molecule FYI-1012991

A

Molecule Summary:

ID: FYI-1012991
Names:
InChIKey: WXMUPXRNGWYXBG-MEGZMBDLSA-N
SMILES: COc5ccc(C[C@H]3C(=O)N[C@@H](C)C(=O)N(C)[C@H]2Cc1cccc(c1)Oc4cc(C[C@H](NC2=O)C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N3C)c(Br)cc4OC)cc5

Received at FYIcenter.com on: 2024-11-05

Molecule ID: FYI-1012991 Edit

Molecule Structure InChIKey: WXMUPXRNGWYXBG-MEGZMBDLSA-N

Molecule Structure SMILES String: COc5ccc(C[C@H]3C(=O)N[C@@H](C)C(=O)N(C)[C@H]2Cc1cccc(c1)Oc4cc(C[C@H](NC2=O)C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N3C)c(Br)cc4OC)cc5

Download SDF Download SVG Structure in 2D SDF:

FYI-1012991
FYIcenter.com

 56 60  0  0  1  0  0  0  0  0999 V2000
    0.0000   18.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1873   18.9589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3746   18.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5621   18.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7494   18.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7494   16.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9367   16.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9367   14.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1241   14.1602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1241   12.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3115   14.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3115   16.2168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4988   14.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6862   14.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4988   12.7892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6862   12.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8736   12.7892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6862   10.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8736   10.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4988   10.0471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4988    8.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7304    8.0735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3839    7.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0349    6.6028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0506    5.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2485    4.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5617    4.3988    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.9898    2.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6943    2.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4922    0.8531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5656    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3082    3.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9491    3.0379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2960    3.4756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3355    4.8459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1683    5.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7102    7.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6075    8.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7494   10.0471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9625   10.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5621   10.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3746   10.0471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5621   12.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3746   12.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7494   12.7892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7494   14.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5621   14.8458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8838    8.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7667    9.9628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2466    8.5752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9617    4.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9222    3.5439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0894    2.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4275    4.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5621   16.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3746   16.9023    0.0000 C   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  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  6  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 13 14  1  6  0  0  0
 15 13  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
 18 19  1  1  0  0  0
 20 18  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 21  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 27 26  1  0  0  0  0
 28 26  1  0  0  0  0
 29 28  2  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 29  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  2  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 38 39  1  6  0  0  0
 40 39  1  0  0  0  0
 41 39  1  0  0  0  0
 42 41  2  0  0  0  0
 43 41  1  0  0  0  0
 43 44  1  6  0  0  0
 45 43  1  0  0  0  0
 46 45  1  0  0  0  0
 46  8  1  0  0  0  0
 47 46  2  0  0  0  0
 48 38  1  0  0  0  0
 49 48  2  0  0  0  0
 50 48  1  0  0  0  0
 23 50  1  6  0  0  0
 51 36  2  0  0  0  0
 52 51  1  0  0  0  0
 53 52  2  0  0  0  0
 53 34  1  0  0  0  0
 54 32  2  0  0  0  0
 54 25  1  0  0  0  0
 55  6  1  0  0  0  0
 56 55  2  0  0  0  0
 56  3  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1012991-3D
FYIcenter.com

103107  0  0  1  0  0  0  0  0999 V2000
   11.9231    1.6378    2.8881 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2351    0.6201    3.5859 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9117    0.8490    3.9052 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1739    1.9702    3.6490 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7963    2.1049    4.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0870    1.0496    4.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6982    1.3727    5.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2235    0.9268    4.9718 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8612   -0.5889    5.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7440   -1.0583    5.1463 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7001   -1.3655    6.1962 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1310   -2.2653    7.2705 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5996   -3.5883    6.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0041   -2.5560    8.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1602   -3.0037    8.5809 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2291   -2.3280    9.8149 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9043   -3.6197   10.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5659   -1.2898   10.8853 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1892    0.0247   10.5714 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3230    0.3296    9.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1550   -0.1582    8.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3557   -0.3459    7.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3674    0.5961    8.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1478    1.5794    8.9740 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2705    1.3047   10.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4083    2.8640    8.5947 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3311    3.6331    8.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0211    3.1375    8.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8485    3.8180    8.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7705    2.7527    9.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7423    2.2789   10.9231 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0088    0.8263   11.4751 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3742   -0.5631   11.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7414   -1.2073   12.5428 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0737    3.1968   11.9669 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2480    2.9783   13.1730 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    4.0077   11.5824 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2819    4.9971   10.5341 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6311    6.3142   11.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2067    4.6945    9.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0987    4.2545    9.7213 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7072    4.5869    8.0806 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4208    3.3739    7.1603 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0093    3.5881    6.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3870    3.0886    5.8284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2890    3.9611    4.9427 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7832    1.7566    5.4284 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8178    1.5059    4.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0048    4.9842    7.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4325    5.1729    5.7888 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.2970    5.5909    7.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4514    4.8735    7.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5765    5.3444    7.0043 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7703    4.9331    7.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8665   -0.1239    4.8688 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2810   -0.2001    4.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8953    1.2464    2.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1197    2.4860    3.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3868    1.9583    1.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6318    2.8494    3.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3395    3.0576    3.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7037    2.4544    5.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8473    0.9653    6.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2237    0.9817    3.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6102   -1.6006    5.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2558   -1.7005    7.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3935   -4.1989    6.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291   -3.4403    5.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1414   -4.1634    7.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0782   -4.4238    9.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8729   -3.6375   10.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5738   -3.8239   11.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2723   -1.7797   11.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3958    0.5068   11.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4131    0.4639    9.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1933   -0.4140    8.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3770   -1.1550    7.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1483    0.6485    7.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1070    2.0172   10.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8509    2.2243    7.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8280    1.8369    8.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7640    3.0396    9.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7848    2.2981   11.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4349    1.0402   12.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1455    3.5457   11.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2432    4.7638   10.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7957    6.7915   11.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0920    6.9991   10.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4009    6.1247   11.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4966    5.1629    7.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4131    2.4643    7.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0760    4.5331    6.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7281    3.6483    7.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3255    2.7782    5.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9829    2.2165    4.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3697    0.5266    4.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3261    1.6191    3.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4078    6.4405    6.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5856    5.5656    7.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0309    3.8994    7.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6589    5.0714    8.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5023   -1.0027    5.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8618   -1.0600    4.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 57  1  0  0  0  0
  1 58  1  0  0  0  0
  1 59  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 56  2  0  0  0  0
  4  5  2  0  0  0  0
  4 60  1  0  0  0  0
  5  6  1  0  0  0  0
  5 61  1  0  0  0  0
  6  7  1  0  0  0  0
  6 55  2  0  0  0  0
  7 62  1  0  0  0  0
  7 63  1  0  0  0  0
  8  9  1  0  0  0  0
  8 47  1  0  0  0  0
  8  7  1  0  0  0  0
  8 64  1  6  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 65  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 66  1  1  0  0  0
 13 67  1  0  0  0  0
 13 68  1  0  0  0  0
 13 69  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 70  1  0  0  0  0
 17 71  1  0  0  0  0
 17 72  1  0  0  0  0
 18 19  1  0  0  0  0
 18 33  1  0  0  0  0
 18 73  1  1  0  0  0
 19 20  1  0  0  0  0
 19 74  1  0  0  0  0
 19 75  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  2  0  0  0  0
 21 22  2  0  0  0  0
 21 76  1  0  0  0  0
 22 23  1  0  0  0  0
 22 77  1  0  0  0  0
 23 24  2  0  0  0  0
 23 78  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 79  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 52  2  0  0  0  0
 28 29  2  0  0  0  0
 28 80  1  0  0  0  0
 29 30  1  0  0  0  0
 29 49  1  0  0  0  0
 30 31  1  0  0  0  0
 30 81  1  0  0  0  0
 30 82  1  0  0  0  0
 31 32  1  0  0  0  0
 31 35  1  0  0  0  0
 31 83  1  1  0  0  0
 32 33  1  0  0  0  0
 32 84  1  0  0  0  0
 33 34  2  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 85  1  0  0  0  0
 38 40  1  0  0  0  0
 38 39  1  0  0  0  0
 38 86  1  6  0  0  0
 39 87  1  0  0  0  0
 39 88  1  0  0  0  0
 39 89  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 90  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 91  1  1  0  0  0
 44 92  1  0  0  0  0
 44 93  1  0  0  0  0
 44 94  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 95  1  0  0  0  0
 48 96  1  0  0  0  0
 48 97  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
 51 52  1  0  0  0  0
 51 98  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 99  1  0  0  0  0
 54100  1  0  0  0  0
 54101  1  0  0  0  0
 55 56  1  0  0  0  0
 55102  1  0  0  0  0
 56103  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-11-23, 824👍, 0💬