Molecule FYI-1006063

A

Molecule Summary:

ID: FYI-1006063
Names:
InChIKey: AGPZYQVQLWIYCU-XDKKZLDDSA-P
SMILES: C[C@H]6CCC[N@@H+](Cc5cc4C[N+](c3cccc([C@]2(C1NNC[NH+]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-1006063 Edit

Molecule Structure InChIKey: AGPZYQVQLWIYCU-XDKKZLDDSA-P

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

Download SDF Download SVG Structure in 2D SDF:

FYI-1006063
FYIcenter.com

 38 43  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
  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  0  0  0  0
  9  8  2  0  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  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  6  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
 25 18  1  0  0  0  0
 26 25  1  0  0  0  0
 26 27  1  1  0  0  0
 28 26  1  0  0  0  0
 28 18  1  0  0  0  0
 29 17  2  0  0  0  0
 29 13  1  0  0  0  0
 30 12  2  0  0  0  0
 31 30  1  0  0  0  0
 31 10  2  0  0  0  0
 32 31  1  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  2  0  0  0  0
 37  8  1  0  0  0  0
 38  6  1  0  0  0  0
 38  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006063-3D
FYIcenter.com

 79 84  0  0  1  0  0  0  0  0999 V2000
    2.7892    1.1744   -1.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1146    0.7046   -0.0549 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9347   -0.8133   -0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111   -1.2568    1.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9795   -0.8524    2.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2462    0.6389    2.4548 N   0  3  1  0  0  0  0  0  0  0  0  0
    3.0625    1.0728    3.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4202    0.7696    5.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6056    1.7158    5.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0333    1.3773    6.8881 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1552    2.1947    7.7991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1019    1.2187    8.9102 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.8696    1.5390   10.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4848    2.7878   10.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1933    3.1252   11.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2891    2.2308   12.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7076    0.9540   12.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7138   -0.0859   13.6451 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9591   -1.0420   13.6632 C   0  0  3  0  0  0  0  0  0  0  0  0
   -3.0514   -1.8336   12.4448 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0730   -1.2413   11.6153 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0599   -0.7621   12.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3026   -0.3593   13.7890 N   0  3  3  0  0  0  0  0  0  0  0  0
   -5.0706   -0.6913   15.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4479    0.5443   15.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3634   -0.5275   15.3463 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6302   -1.7839   16.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2970   -0.7859   13.8338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0196    0.6349   11.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4997    0.1005    8.7062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2340    0.1081    7.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8660    6.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1500   -2.2722    7.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3825   -2.5095    8.4455 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7696   -3.1848    6.4182 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4229   -2.5629    7.6956 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6255   -0.4979    5.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9206    1.1297    1.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2127    0.8571   -2.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8001    0.7644   -1.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8590    2.2666   -1.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1230    1.1745   -0.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9118   -1.3114   -0.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3627   -1.1240   -0.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0844   -2.3452    1.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2050   -0.8198    1.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9456   -1.3629    2.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3720   -1.0924    3.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3375    1.1155    2.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2211    2.1539    3.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0425    0.5851    3.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4419    2.7031    5.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7964    2.4448    7.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6847    3.0629    8.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4305    3.5489    9.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6434    4.1156   11.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7867    2.5736   13.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8874   -1.7307   14.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1658   -2.0787   12.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7422   -0.4477   11.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7627   -1.5636   12.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6125    0.1092   12.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1744    0.6515   13.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1479   -1.7784   15.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0660   -0.2440   14.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5444   -0.2590   15.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2859    0.5774   15.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0196    1.5554   15.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5446   -0.0572   15.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2928   -2.4893   15.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0627   -1.5429   17.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3131   -2.3156   16.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2274   -1.8300   13.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5418   -0.2434   13.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5615   -0.3517   11.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4676   -0.7507    9.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2742   -1.2317    5.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9355    0.7162    1.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9720    2.2222    1.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  2  3  1  0  0  0  0
  2 38  1  0  0  0  0
  2  1  1  0  0  0  0
  2 42  1  1  0  0  0
  3  4  1  0  0  0  0
  3 43  1  0  0  0  0
  3 44  1  0  0  0  0
  4  5  1  0  0  0  0
  4 45  1  0  0  0  0
  4 46  1  0  0  0  0
  5  6  1  0  0  0  0
  5 47  1  0  0  0  0
  5 48  1  0  0  0  0
  6  7  1  0  0  0  0
  6 38  1  0  0  0  0
  6 49  1  1  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 37  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 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 53  1  0  0  0  0
 11 54  1  0  0  0  0
 12 13  1  0  0  0  0
 12 30  2  0  0  0  0
 13 14  1  0  0  0  0
 13 29  2  0  0  0  0
 14 15  2  0  0  0  0
 14 55  1  0  0  0  0
 15 16  1  0  0  0  0
 15 56  1  0  0  0  0
 16 17  2  0  0  0  0
 16 57  1  0  0  0  0
 17 29  1  0  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
 18 25  1  0  0  0  0
 18 28  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 19 58  1  0  0  0  0
 20 21  1  0  0  0  0
 20 59  1  0  0  0  0
 21 22  1  0  0  0  0
 21 60  1  0  0  0  0
 22 23  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 23 24  1  0  0  0  0
 23 63  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
 25 26  1  0  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 69  1  1  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 27 72  1  0  0  0  0
 28 73  1  0  0  0  0
 28 74  1  0  0  0  0
 29 75  1  0  0  0  0
 30 31  1  0  0  0  0
 30 76  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 37  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 37 77  1  0  0  0  0
 38 78  1  0  0  0  0
 38 79  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-12-01, 1561👍, 0💬