Molecule FYI-1006060

A

Molecule Summary:

ID: FYI-1006060
Names:
InChIKey: VESMNBJXHLZHQO-AIJKTPEZSA-O
SMILES: C[C@H]6CCC[N@@](Cc5cc4C(=O)[NH+](c3cccc([C@@]2(C1NNCN1C)C[C@H](C)C2)c3)Cc4c(C(F)(F)F)c5)C6

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

Molecule ID: FYI-1006060 Edit

Molecule Structure InChIKey: VESMNBJXHLZHQO-AIJKTPEZSA-O

Molecule Structure SMILES String: C[C@H]6CCC[N@@](Cc5cc4C(=O)[NH+](c3cccc([C@@]2(C1NNCN1C)C[C@H](C)C2)c3)Cc4c(C(F)(F)F)c5)C6

Download SDF Download SVG Structure in 2D SDF:

FYI-1006060
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  0  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  0  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  1  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-1006060-3D
FYIcenter.com

 78 83  0  0  1  0  0  0  0  0999 V2000
    6.4603   10.0576   15.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6778    9.7498   14.2290 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3179    8.3676   14.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3008    7.2372   13.9421 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1923    7.5910   12.9642 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4559    8.8148   13.3199 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    8.7470   14.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4803    7.7852   14.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0734    7.1044   13.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0297    6.2234   13.5353 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3773    5.4752   12.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6939    5.3146   11.3171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8994    5.0476   12.9316 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.5638    3.9186   12.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8037    4.1496   11.7239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4879    3.0885   11.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9333    1.8103   11.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6731    1.5418   11.7714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0588    0.0228   11.7972 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3865   -0.3753   10.4512 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.8627    0.3975   10.2658 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7494    1.0378    8.9524 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2368    0.2381    8.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2015   -0.0904    9.2671 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0543   -1.1959    8.8539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1499   -0.3303   13.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4225   -0.8115   13.7734 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2479   -1.9987   14.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0268   -1.0845   12.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9956    2.6472   12.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8357    5.0827   14.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2961    6.0319   14.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6584    6.7214   15.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0973    6.5949   17.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0835    5.6619   17.0969 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6958    6.2391   18.2070 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7075    7.7585   17.5164 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7586    7.5970   15.7662 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4121    9.9416   13.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4266   10.1318   16.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8948    9.2878   16.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9461   11.0158   15.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4094   10.4925   13.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0406    8.1475   14.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8845    8.3848   13.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8833    7.0137   14.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7971    6.3209   13.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5377    6.7231   12.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6221    7.7324   11.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2314    9.7397   14.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2727    8.4755   15.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5372    7.2670   12.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4473    5.8636   12.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2526    5.1396   11.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4475    3.2504   10.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4889    0.9934   10.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1050   -1.4380   10.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6371   -0.2729   10.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3216    1.9592    9.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2495   -0.6491    7.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6876    0.8102    7.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5604   -0.9534    7.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8425   -1.3752    9.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4977   -2.1282    8.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3749    0.4907   13.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5867   -1.1230   12.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9383    0.0073   14.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7254   -2.8232   14.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2198   -2.3680   15.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674   -1.7139   15.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1006   -0.8927   12.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8342   -2.0966   11.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0020    2.4953   12.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6048    4.0803   14.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7995    5.4500   14.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0565    8.1734   16.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8961   10.8707   13.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7443   10.1131   12.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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 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
  7  8  1  0  0  0  0
  7 50  1  0  0  0  0
  7 51  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 52  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 53  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 54  1  0  0  0  0
 16 17  1  0  0  0  0
 16 55  1  0  0  0  0
 17 18  2  0  0  0  0
 17 56  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 57  1  0  0  0  0
 21 22  1  0  0  0  0
 21 58  1  0  0  0  0
 22 23  1  0  0  0  0
 22 59  1  0  0  0  0
 23 24  1  0  0  0  0
 23 60  1  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  1  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, 1641👍, 0💬