Molecule FYI-1003899

A

Molecule Summary:

ID: FYI-1003899
Names:
InChIKey: TYVRENQVLRJGFX-UHFFFAOYSA-N
SMILES: CCc5nc(C(N)=O)c(Nc4ccc(N3CCC(N2CCN(C)C(Cn1c(=O)ccc1=O)C2)CC3)c(OC)c4)nc5NC6CCOCC6

Received at FYIcenter.com on: 2023-08-04

Molecule ID: FYI-1003899 Edit

Molecule Structure InChIKey: TYVRENQVLRJGFX-UHFFFAOYSA-N

Molecule Structure SMILES String: CCc5nc(C(N)=O)c(Nc4ccc(N3CCC(N2CCN(C)C(Cn1c(=O)ccc1=O)C2)CC3)c(OC)c4)nc5NC6CCOCC6

Download SDF Download SVG Structure in 2D SDF:

FYI-1003899
FYIcenter.com

 48 53  0  0  0  0  0  0  0  0999 V2000
    9.4903   19.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4903   17.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779   17.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779   15.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655   14.9290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8530   15.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8530   17.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655   17.7290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6405   17.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4281   17.0290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6405   19.1290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6405   14.9290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6405   13.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4281   12.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4281   11.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6405   10.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8530   11.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8530   12.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6405    9.3290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4281    8.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4281    7.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6405    6.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8530    7.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8530    8.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6405    5.1291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4281    4.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4281    3.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6405    2.3291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8530    3.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8530    4.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6405    0.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157   10.7290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    9.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4903   14.9290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4903   13.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7029   12.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7029   11.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4903   10.7290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779   11.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779   12.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.3291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6457    4.2679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1098    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3868    3.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  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
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  8  3  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 12  6  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  2  0  0  0  0
 18 13  1  0  0  0  0
 19 16  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
 24 23  1  0  0  0  0
 24 19  1  0  0  0  0
 25 22  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 30 25  1  0  0  0  0
 31 28  1  0  0  0  0
 32 15  1  0  0  0  0
 33 32  1  0  0  0  0
 34  4  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
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 40 35  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 41 45  1  0  0  0  0
 41 42  1  0  0  0  0
 42 46  2  0  0  0  0
 45 47  2  0  0  0  0
 41 48  1  0  0  0  0
 27 48  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003899-3D
FYIcenter.com

 95100  0  0  1  0  0  0  0  0999 V2000
    6.4591   -4.2437   -0.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9594   -4.9254    0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2334   -4.4121    1.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0347   -5.0134    1.7452 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2724   -4.4277    2.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9316   -5.0537    2.9377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7717   -6.3176    2.4246 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0136   -4.4862    3.5196 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6933   -3.3144    3.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9152   -2.6962    4.4264 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2278   -2.4830    5.7736 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5676   -1.4932    6.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9085   -1.2270    7.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9287   -1.9259    8.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3210   -1.4936    9.7855 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2509   -0.0461   10.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3449    0.2829   11.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2092   -0.4864   12.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3250    0.2200   13.3478 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.8568    1.5509   13.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1639    1.4930   14.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0846    0.6690   15.7923 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4437    0.4432   16.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3367   -0.6034   15.6090 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.8431   -1.1706   16.9819 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9370   -0.2767   17.6930 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5899   -0.2913   17.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8969   -1.0840   16.9480 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0460    0.8455   18.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0836    1.4513   18.8946 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3046    0.7152   18.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037    0.9772   19.0055 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1122   -0.4975   14.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8555   -1.9780   12.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8372   -2.2250   10.9635 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5590   -2.9679    7.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4896   -3.8951    8.1777 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3157   -3.6800    9.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2310   -3.1894    6.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9238   -2.7880    3.2217 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6948   -3.3052    2.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8812   -2.6575    1.9393 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1713   -1.3092    2.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0473   -0.3532    1.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9556    0.8600    1.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2641    0.5136    1.7414 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2402    0.0512    3.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5404   -1.2953    3.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0297   -4.5884   -1.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5557   -3.1546   -0.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4029   -4.4746   -1.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0424   -4.8035    0.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7820   -6.0048    0.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5203   -6.7538    1.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8864   -6.7917    2.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9425   -2.5633    4.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8001   -0.8936    6.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3576   -0.4311    8.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2623    0.2473   10.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4395    0.5340    9.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3767    1.3671   11.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3113    0.0180   10.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2140   -0.5172   12.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0900    2.0612   14.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0019    2.2135   12.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4232    2.5170   14.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9773    1.1488   13.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9239    1.3976   16.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0732   -0.0733   15.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4518   -0.1511   17.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0191   -1.3471   15.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6928   -1.3695   17.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3277   -2.1217   16.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0111    1.1128   18.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0859    2.3293   19.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3076    0.0546   15.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6833   -1.4908   14.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5492   -2.5261   12.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8067   -2.4459   11.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8393   -1.8804   11.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7499   -3.3005   10.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0074   -4.5282    9.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7494   -3.7269   10.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9078   -2.7674    9.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7846   -3.9585    5.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6806   -3.2665    1.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4403   -0.9836    3.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0044   -0.0226    1.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2664   -0.9017    0.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5513    1.6500    1.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0412    1.2789    0.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7652    0.8013    3.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2781   -0.0504    3.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4205   -1.5793    4.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2013   -2.0478    2.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  2  3  1  0  0  0  0
  2 52  1  0  0  0  0
  2 53  1  0  0  0  0
  3  4  1  0  0  0  0
  3 41  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7 54  1  0  0  0  0
  7 55  1  0  0  0  0
  9 10  1  0  0  0  0
  9 40  2  0  0  0  0
 10 11  1  0  0  0  0
 10 56  1  0  0  0  0
 11 12  1  0  0  0  0
 11 39  2  0  0  0  0
 12 13  2  0  0  0  0
 12 57  1  0  0  0  0
 13 14  1  0  0  0  0
 13 58  1  0  0  0  0
 14 15  1  0  0  0  0
 14 36  2  0  0  0  0
 15 16  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 16 59  1  0  0  0  0
 16 60  1  0  0  0  0
 17 18  1  0  0  0  0
 17 61  1  0  0  0  0
 17 62  1  0  0  0  0
 18 19  1  0  0  0  0
 18 34  1  0  0  0  0
 18 63  1  0  0  0  0
 19 20  1  0  0  0  0
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
 20 64  1  0  0  0  0
 20 65  1  0  0  0  0
 21 22  1  0  0  0  0
 21 66  1  0  0  0  0
 21 67  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 68  1  0  0  0  0
 23 69  1  0  0  0  0
 23 70  1  0  0  0  0
 24 25  1  0  0  0  0
 24 33  1  0  0  0  0
 24 71  1  0  0  0  0
 25 26  1  0  0  0  0
 25 72  1  0  0  0  0
 25 73  1  0  0  0  0
 26 27  1  0  0  0  0
 26 31  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 74  1  0  0  0  0
 30 31  1  0  0  0  0
 30 75  1  0  0  0  0
 31 32  2  0  0  0  0
 33 76  1  0  0  0  0
 33 77  1  0  0  0  0
 34 35  1  0  0  0  0
 34 78  1  0  0  0  0
 34 79  1  0  0  0  0
 35 80  1  0  0  0  0
 35 81  1  0  0  0  0
 36 37  1  0  0  0  0
 36 39  1  0  0  0  0
 37 38  1  0  0  0  0
 38 82  1  0  0  0  0
 38 83  1  0  0  0  0
 38 84  1  0  0  0  0
 39 85  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 86  1  0  0  0  0
 43 44  1  0  0  0  0
 43 48  1  0  0  0  0
 43 87  1  0  0  0  0
 44 45  1  0  0  0  0
 44 88  1  0  0  0  0
 44 89  1  0  0  0  0
 45 46  1  0  0  0  0
 45 90  1  0  0  0  0
 45 91  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 92  1  0  0  0  0
 47 93  1  0  0  0  0
 48 94  1  0  0  0  0
 48 95  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-08-09, 2918👍, 0💬