Molecule FYI-1006056

A

Molecule Summary:

ID: FYI-1006056
Names:
InChIKey: LGICHARVPCWPQI-AIJKTPEZSA-Q
SMILES: C[C@H]6CCC[N@@H+](Cc5cc4C(=O)[NH+](c3cccc([C@@]2(C1NNC=[N+]1C)C[C@H](C)C2)c3)Cc4c(C(F)(F)F)c5)C6

Received at FYIcenter.com on: 2023-11-25

Molecule ID: FYI-1006056 Edit

Molecule Structure InChIKey: LGICHARVPCWPQI-AIJKTPEZSA-Q

Molecule Structure SMILES String: C[C@H]6CCC[N@@H+](Cc5cc4C(=O)[NH+](c3cccc([C@@]2(C1NNC=[N+]1C)C[C@H](C)C2)c3)Cc4c(C(F)(F)F)c5)C6

Download SDF Download SVG Structure in 2D SDF:

FYI-1006056
FYIcenter.com

 39 44  0  0  1  0  0  0  0  0999 V2000
   14.1499    2.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1499    3.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3661    4.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3661    6.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1499    6.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9338    6.0706    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.7176    6.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5014    6.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2853    6.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0691    6.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7336    6.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9081    5.3685    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5038    5.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8017    6.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3973    6.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6951    5.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3973    4.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6951    2.9361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0875    2.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1219    3.6692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3216    3.1669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1383    1.7746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7575    1.5187    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.1530    0.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3387    2.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7021    1.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0587    1.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7678    4.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7336    4.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0691    4.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2853    3.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2853    2.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6896    2.5599    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2853    1.1556    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8810    2.5599    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.5014    4.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9338    4.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1918    7.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  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
  6  7  1  6  0  0  0
  8  7  1  1  0  0  0
  9  8  1  0  0  0  0
 10  9  2  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  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  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  2  0  0  0  0
 23 19  1  0  0  0  0
 24 23  1  0  0  0  0
 18 25  1  6  0  0  0
 26 25  1  0  0  0  0
 26 27  1  6  0  0  0
 28 26  1  0  0  0  0
 28 18  1  0  0  0  0
 29 17  1  0  0  0  0
 29 13  2  0  0  0  0
 30 12  1  0  0  0  0
 31 30  1  0  0  0  0
 31 10  1  0  0  0  0
 32 31  2  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 33  1  0  0  0  0
 36 33  1  0  0  0  0
 37 32  1  0  0  0  0
 37  8  2  0  0  0  0
 38  6  1  0  0  0  0
 38  2  1  0  0  0  0
 11 39  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006056-3D
FYIcenter.com

 78 83  0  0  1  0  0  0  0  0999 V2000
    6.4870   15.4879    7.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3776   14.4390    8.3877 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1308   14.9060    9.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0755   13.8236   10.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6430   13.4918   11.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8353   13.0961    9.8512 N   0  3  1  0  0  0  0  0  0  0  0  0
    3.3831   12.7984   10.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1785   11.6500   11.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9879   10.3398   10.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7860    9.3438   11.6531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3636    7.9624   11.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1855    7.3698   10.3982 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9511    7.3717   12.6742 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.9443    5.9184   12.7994 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0918    5.1558   12.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9679    3.7690   12.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7052    3.1535   12.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5155    3.8813   12.7507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9936    3.1684   12.7164 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0408    1.9093   13.6403 C   0  0  3  0  0  0  0  0  0  0  0  0
   -2.2994    1.1444   13.4530 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0593    1.3198   14.6096 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3353    1.9496   15.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1373    2.2587   15.0652 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.0483    2.7777   15.8728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2279    4.1416   12.9085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2965    4.3104   11.3748 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7020    4.4040   10.8127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5560    2.9557   11.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6899    5.2808   12.8849 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5640    8.2332   13.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8094    9.5476   13.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0131   10.8385   13.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0655   11.1688   15.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9534   10.0552   15.7734 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2329   11.7654   15.3412 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0644   12.0011   15.3713 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1608   11.8795   12.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9160   14.1387    8.7332 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5385   15.6936    7.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0169   16.4320    7.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0078   15.1374    6.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8486   13.5179    8.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6832   15.8302   10.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1751   15.1319    9.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6155   14.1541   11.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5839   12.9222   10.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1369   14.3411   11.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6478   12.6369   11.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2507   12.2374    9.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8764   12.5640    9.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9400   13.7214   10.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9410   10.1058    9.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9571    7.6259   12.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0798    5.5979   12.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8551    3.1557   12.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6689    2.0769   12.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1876    1.2431   13.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0910    0.1445   13.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0001    0.9660   14.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6841    2.1330   16.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2120    2.5269   16.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0020    3.8640   15.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8967    2.3297   15.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0622    5.0592   13.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1295    3.6830   13.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6835    5.1455   11.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3459    3.6028   11.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6930    4.3424    9.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1618    5.3600   11.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8111    2.9121   10.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2333    2.1044   11.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2012    5.8949   12.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5082    7.7843   14.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8381    8.3103   14.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2593   12.9058   12.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3833   15.0310    9.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3932   13.7154    7.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  2  3  1  0  0  0  0
  2 39  1  0  0  0  0
  2  1  1  0  0  0  0
  2 43  1  6  0  0  0
  3  4  1  0  0  0  0
  3 44  1  0  0  0  0
  3 45  1  0  0  0  0
  4  5  1  0  0  0  0
  4 46  1  0  0  0  0
  4 47  1  0  0  0  0
  5  6  1  0  0  0  0
  5 48  1  0  0  0  0
  5 49  1  0  0  0  0
  6  7  1  0  0  0  0
  6 39  1  0  0  0  0
  6 50  1  6  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  9  1  0  0  0  0
  8 38  2  0  0  0  0
  9 10  2  0  0  0  0
  9 53  1  0  0  0  0
 10 11  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 31  1  0  0  0  0
 13 54  1  0  0  0  0
 14 15  1  0  0  0  0
 14 30  2  0  0  0  0
 15 16  2  0  0  0  0
 15 55  1  0  0  0  0
 16 17  1  0  0  0  0
 16 56  1  0  0  0  0
 17 18  2  0  0  0  0
 17 57  1  0  0  0  0
 18 30  1  0  0  0  0
 19 26  1  0  0  0  0
 19 29  1  0  0  0  0
 19 20  1  0  0  0  0
 19 18  1  1  0  0  0
 20 21  1  0  0  0  0
 20 24  1  0  0  0  0
 20 58  1  0  0  0  0
 21 22  1  0  0  0  0
 21 59  1  0  0  0  0
 22 23  1  0  0  0  0
 22 60  1  0  0  0  0
 23 24  2  0  0  0  0
 23 61  1  0  0  0  0
 24 25  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 26 27  1  0  0  0  0
 26 65  1  0  0  0  0
 26 66  1  0  0  0  0
 27 29  1  0  0  0  0
 27 28  1  0  0  0  0
 27 67  1  6  0  0  0
 28 68  1  0  0  0  0
 28 69  1  0  0  0  0
 28 70  1  0  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
 30 73  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 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 38  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 38 76  1  0  0  0  0
 39 77  1  0  0  0  0
 39 78  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-12-01, 349👍, 0💬