Molecule FYI-1002210

A

Molecule Summary:

ID: FYI-1002210
Names:
InChIKey: KKLLGLUSTZLLCC-GEMBLMJRSA-O
SMILES: CCOc1ccccc1c6ccc(N3CCN(C(=O)C2(C(F)(F)F)CCC2)C[C@H]3CC)c(C(=O)NC4C[N+]5(C(CC(=O)O)C(=O)O)CCC4CC5)n6

Received at FYIcenter.com on: 2023-02-05

Molecule ID: FYI-1002210 Edit

Molecule Structure InChIKey: KKLLGLUSTZLLCC-GEMBLMJRSA-O

Molecule Structure SMILES String: CCOc1ccccc1c6ccc(N3CCN(C(=O)C2(C(F)(F)F)CCC2)C[C@H]3CC)c(C(=O)NC4C[N+]5(C(CC(=O)O)C(=O)O)CCC4CC5)n6

Download SDF Download SVG Structure in 2D SDF:

FYI-1002210
FYIcenter.com

 52 57  0  0  1  0  0  0  0  0999 V2000
    4.8652    8.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0815    9.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2979    8.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2979    7.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0815    6.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8652    7.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5141    9.1292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7305    8.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5141    6.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7305    7.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9469    6.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9469    4.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7305    4.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5141    4.9157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1632    4.2136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3794    4.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5958    4.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5958    2.8092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3794    2.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1632    2.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3794    6.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5958    7.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8122    2.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8122    0.7022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0286    2.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2267    2.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5245    0.8161    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.9290    0.8161    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.6312    2.0325    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7305    2.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5141    2.1067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9469    2.1067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0815    2.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8652    2.8090    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8652    4.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0815    4.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2979    4.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6491    3.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5138    3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6490    2.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6490    0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8652    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4326    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4326    2.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162    2.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162    0.7022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2979    2.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9950    3.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0286    4.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0619    3.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9469    9.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  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
  1  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 10  9  2  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 17 16  1  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
 16 15  1  0  0  0  0
 15 20  1  0  0  0  0
 21 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 13 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 34 39  1  0  0  0  0
 34 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 40 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 37 48  1  0  0  0  0
 33 48  1  0  0  0  0
 16 21  1  6  0  0  0
 31 48  1  6  0  0  0
 26 25  1  0  0  0  0
 25 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 25  1  0  0  0  0
  8 52  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002210-3D
FYIcenter.com

 99104  0  0  1  0  0  0  0  0999 V2000
    2.2885   -1.9336    0.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5102   -1.0693    0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054   -0.2593    1.1700 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7345    0.6480    1.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6240    0.8013    0.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5987    1.7976    0.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6811    2.6624    1.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8216    2.4953    2.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8543    1.4658    2.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0575    1.2616    3.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6402    0.0212    4.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9309   -0.0904    5.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6759    1.0019    6.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9289    0.7880    7.2198 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4157    1.8827    8.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    2.0183    9.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2997    0.7445   10.0831 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6551    0.4436   11.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7151   -0.7143   11.7270 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7827    1.5299   12.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6112    2.7044   12.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9178    2.5980   12.1571 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1627    3.8646   11.9409 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5553    2.8654   13.8346 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1529    0.9463   13.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3392    1.7176   12.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5572    1.8991   11.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8392   -0.3536    9.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9875   -0.5279    7.9680 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5642   -1.0084    8.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3727   -1.1482    7.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1773    2.2136    5.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0777    3.5580    6.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2942    3.7835    7.3636 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7138    4.5865    5.3280 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5526    5.9275    5.8527 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2281    6.0856    6.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3180    7.1872    5.9938 N   0  3  3  0  0  0  0  0  0  0  0  0
   -1.0687    7.2617    6.8369 C   0  0  3  0  0  0  0  0  0  0  0  0
   -2.1066    8.2504    6.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6789    9.6718    6.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9890   10.0550    7.3619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0567   10.4782    5.4233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8039    5.9034    6.9424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7498    5.0477    6.0778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5451    5.7305    8.0554 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0966    6.8240    4.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4355    6.8043    3.7809 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6118    6.9803    4.7450 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4881    8.3471    5.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1140    8.5136    6.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8052    2.3632    4.3009 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1161   -2.6184   -0.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3988   -1.3091    0.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4099   -2.5151    1.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3312   -0.4429   -0.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3809   -1.7146   -0.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5869    0.1551   -0.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2883    1.8993   -0.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4280    3.4523    1.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9303    3.1672    3.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8472   -0.8831    3.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5603   -1.0868    5.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3852    1.6465    8.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2848    2.8221    7.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8469    2.8206    9.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2997    2.2629    9.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0922    1.2070   14.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2992   -0.1399   13.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5597    2.6535   13.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2628    1.1370   12.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6270    2.9025   10.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8614    1.1861   10.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8762   -1.2959    9.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8711   -0.0903    8.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4604   -1.3255    7.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6317   -1.9701    8.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0935   -0.3257    9.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0660   -1.9795    6.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4071   -0.2354    6.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3899   -1.3421    7.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8809    4.3878    4.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3851    6.0954    6.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4248    6.4293    7.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6570    5.1550    6.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7437    7.5365    7.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0419    8.1731    6.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3590    8.0199    5.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6736   10.1183    4.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5839    6.4337    8.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5609    7.5823    4.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3854    5.8484    4.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4509    7.6017    3.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    5.8661    3.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5596    6.9095    4.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6444    9.1478    4.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2713    8.4738    6.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5546    9.2646    5.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2031    8.7930    7.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 53  1  0  0  0  0
  1 54  1  0  0  0  0
  1 55  1  0  0  0  0
  2  3  1  0  0  0  0
  2 56  1  0  0  0  0
  2 57  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  2  0  0  0  0
  5 58  1  0  0  0  0
  6  7  1  0  0  0  0
  6 59  1  0  0  0  0
  7  8  2  0  0  0  0
  7 60  1  0  0  0  0
  8  9  1  0  0  0  0
  8 61  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 52  2  0  0  0  0
 11 12  2  0  0  0  0
 11 62  1  0  0  0  0
 12 13  1  0  0  0  0
 12 63  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  2  0  0  0  0
 14 15  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 64  1  0  0  0  0
 15 65  1  0  0  0  0
 16 17  1  0  0  0  0
 16 66  1  0  0  0  0
 16 67  1  0  0  0  0
 17 18  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 20 27  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 68  1  0  0  0  0
 25 69  1  0  0  0  0
 26 27  1  0  0  0  0
 26 70  1  0  0  0  0
 26 71  1  0  0  0  0
 27 72  1  0  0  0  0
 27 73  1  0  0  0  0
 28 29  1  0  0  0  0
 28 74  1  0  0  0  0
 28 75  1  0  0  0  0
 29 30  1  0  0  0  0
 29 76  1  6  0  0  0
 30 31  1  0  0  0  0
 30 77  1  0  0  0  0
 30 78  1  0  0  0  0
 31 79  1  0  0  0  0
 31 80  1  0  0  0  0
 31 81  1  0  0  0  0
 32 33  1  0  0  0  0
 32 52  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 82  1  0  0  0  0
 36 37  1  0  0  0  0
 36 49  1  0  0  0  0
 36 83  1  0  0  0  0
 37 38  1  0  0  0  0
 37 84  1  0  0  0  0
 37 85  1  0  0  0  0
 38 39  1  0  0  0  0
 38 47  1  0  0  0  0
 38 51  1  0  0  0  0
 39 40  1  0  0  0  0
 39 44  1  0  0  0  0
 39 86  1  0  0  0  0
 40 41  1  0  0  0  0
 40 87  1  0  0  0  0
 40 88  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 89  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 90  1  0  0  0  0
 47 48  1  0  0  0  0
 47 91  1  0  0  0  0
 47 92  1  0  0  0  0
 48 49  1  0  0  0  0
 48 93  1  0  0  0  0
 48 94  1  0  0  0  0
 49 50  1  0  0  0  0
 49 95  1  0  0  0  0
 50 51  1  0  0  0  0
 50 96  1  0  0  0  0
 50 97  1  0  0  0  0
 51 98  1  0  0  0  0
 51 99  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-02-28, 782👍, 0💬