Molecule FYI-1006061

A

Molecule Summary:

ID: FYI-1006061
Names:
InChIKey: MFEIXKPIAZAOAA-AIJKTPEZSA-O
SMILES: C[C@H]6CCC[N@@](Cc5cc(C(F)(F)F)c4c[n+](c3cccc([C@@]2(C1NNCN1C)C[C@H](C)C2)c3)c(=O)c4c5)C6

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

Molecule ID: FYI-1006061 Edit

Molecule Structure InChIKey: MFEIXKPIAZAOAA-AIJKTPEZSA-O

Molecule Structure SMILES String: C[C@H]6CCC[N@@](Cc5cc(C(F)(F)F)c4c[n+](c3cccc([C@@]2(C1NNCN1C)C[C@H](C)C2)c3)c(=O)c4c5)C6

Download SDF Download SVG Structure in 2D SDF:

FYI-1006061
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  2  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-1006061-3D
FYIcenter.com

 76 81  0  0  1  0  0  0  0  0999 V2000
  -18.3178   -0.6121    8.7616 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7523   -0.1821   10.1205 C   0  0  1  0  0  0  0  0  0  0  0  0
  -16.7139   -1.1838   10.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2785   -0.8959   10.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9308    0.5773   10.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8421    1.4713    9.6575 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8005    1.3480    8.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4393    1.5883    7.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7768    0.5198    6.9277 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5282    0.6881    6.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8086   -0.4511    5.6556 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4375   -1.6448    5.7685 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6241   -0.2215    4.3300 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5650   -0.6109    6.1810 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9885    1.9599    6.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7495    2.4786    5.8131 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5259    3.6982    6.1691 N   0  3  0  0  0  0  0  0  0  0  0  0
   -9.4985    4.5143    5.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1709    5.7004    6.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1677    6.5160    5.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5653    6.1983    4.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9054    5.0445    3.8784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3442    4.7571    2.3623 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8712    4.2772    2.3577 C   0  0  3  0  0  0  0  0  0  0  0  0
   -5.7434    2.9467    2.9886 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5322    3.0155    3.8317 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8661    4.2590    3.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9708    5.1342    3.1295 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5337    6.3359    2.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3359    3.9302    1.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9809    5.2867    1.0336 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.5373    5.4178   -0.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5973    5.9140    1.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8242    4.1748    4.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7579    4.1561    7.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8917    5.2910    7.4115 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6197    2.9917    7.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8467    2.8491    7.6851 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2154    1.2682   10.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.9548   -1.4948    8.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5544   -0.9019    8.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.9336    0.1804    8.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.6103   -0.2099   10.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9886   -2.2130   10.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7510   -1.1535   11.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1325   -1.2182    9.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5948   -1.5017   10.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8915    0.7505   10.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9612    0.8357   11.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4911    2.0696    7.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1201    0.3677    7.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2565   -0.4625    6.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0848    1.8885    5.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6401    6.0079    7.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8652    7.4145    6.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8100    6.8770    4.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5113    4.1808    1.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5872    2.2621    2.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8242    3.1513    4.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2037    4.0806    2.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2625    4.6483    4.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7424    6.8380    3.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3513    7.0595    2.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1626    6.1380    1.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0330    3.2243    1.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8455    3.4059    0.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7332    5.6262    1.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8754    4.9648   -1.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6736    6.4720   -0.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5143    4.9283   -0.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6218    6.9355    1.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9244    5.8895    0.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0537    3.2599    3.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3339    3.6665    8.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.9074    1.9466    9.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2301    1.6028   11.2075 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  1  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 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 37  2  0  0  0  0
 16 17  2  0  0  0  0
 16 53  1  0  0  0  0
 17 18  1  0  0  0  0
 17 35  1  0  0  0  0
 18 19  1  0  0  0  0
 18 34  2  0  0  0  0
 19 20  2  0  0  0  0
 19 54  1  0  0  0  0
 20 21  1  0  0  0  0
 20 55  1  0  0  0  0
 21 22  2  0  0  0  0
 21 56  1  0  0  0  0
 22 34  1  0  0  0  0
 23 30  1  0  0  0  0
 23 33  1  0  0  0  0
 23 24  1  0  0  0  0
 23 22  1  1  0  0  0
 24 25  1  0  0  0  0
 24 28  1  0  0  0  0
 24 57  1  0  0  0  0
 25 26  1  0  0  0  0
 25 58  1  0  0  0  0
 26 27  1  0  0  0  0
 26 59  1  0  0  0  0
 27 28  1  0  0  0  0
 27 60  1  0  0  0  0
 27 61  1  0  0  0  0
 28 29  1  0  0  0  0
 29 62  1  0  0  0  0
 29 63  1  0  0  0  0
 29 64  1  0  0  0  0
 30 31  1  0  0  0  0
 30 65  1  0  0  0  0
 30 66  1  0  0  0  0
 31 33  1  0  0  0  0
 31 32  1  0  0  0  0
 31 67  1  1  0  0  0
 32 68  1  0  0  0  0
 32 69  1  0  0  0  0
 32 70  1  0  0  0  0
 33 71  1  0  0  0  0
 33 72  1  0  0  0  0
 34 73  1  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
 38 74  1  0  0  0  0
 39 75  1  0  0  0  0
 39 76  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-12-01, 1596👍, 0💬