Molecule FYI-1004606

A

Molecule Summary:

ID: FYI-1004606
Names:
InChIKey: RIZRRIWSQXSKLL-UHFFFAOYSA-N
SMILES: CC(=O)N5CCN(Cc4ccc(Nc3ncc(F)c(c2cc(F)c1nc(C)n(C(C)C)c1c2)n3)nc4)CC5

Received at FYIcenter.com on: 2023-09-14

Molecule ID: FYI-1004606 Edit

Molecule Structure InChIKey: RIZRRIWSQXSKLL-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(=O)N5CCN(Cc4ccc(Nc3ncc(F)c(c2cc(F)c1nc(C)n(C(C)C)c1c2)n3)nc4)CC5

Download SDF Download SVG Structure in 2D SDF:

FYI-1004606
FYIcenter.com

 38 42  0  0  0  0  0  0  0  0999 V2000
    2.3189    3.7806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9095    2.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8644    1.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2286    1.7328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6379    3.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6830    4.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1834    0.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5475    1.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5023    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8664    0.3149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2757    1.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3209    2.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9568    2.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6399    1.9687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0492    3.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4133    3.6224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8226    4.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8678    5.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5037    5.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0944    4.3314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5489    6.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1848    6.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2300    7.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6393    8.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0034    9.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9582    8.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4127   10.3957    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4925    9.5449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3744    8.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8302    7.3787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0272    6.2318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6325    6.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6188    4.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0356    9.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2771    7.3240    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3641    4.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7734    6.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4895    0.0000 O   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  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  6  1  1  0  0  0  0
  7  4  1  0  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  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 13  8  1  0  0  0  0
 14 11  1  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
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 20 15  1  0  0  0  0
 21 19  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 26 21  1  0  0  0  0
 27 25  1  0  0  0  0
 28 24  1  0  0  0  0
 29 28  2  0  0  0  0
 30 29  1  0  0  0  0
 30 23  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 31  1  0  0  0  0
 34 29  1  0  0  0  0
 35 18  1  0  0  0  0
  1 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004606-3D
FYIcenter.com

 68 72  0  0  0  0  0  0  0  0999 V2000
    1.4365    0.1927   -1.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6389    0.2637   -0.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0094    1.3492   -0.1666 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2804   -0.9256   -0.3178 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9979   -2.2031   -0.9715 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1799   -3.3891   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4821   -3.4322    0.7021 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6425   -3.7354   -0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5630   -5.0435   -0.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0226   -5.0882   -2.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9037   -6.3047   -2.8334 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3125   -7.4812   -2.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0960   -8.7243   -2.8078 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9787   -9.1117   -3.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0092   -8.2144   -3.8019 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9293   -8.6181   -4.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7876   -9.8893   -4.9624 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6801  -10.2326   -5.6322 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8218  -10.7692   -4.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8280  -12.1617   -5.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4668  -13.1663   -4.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4799  -14.4940   -4.8664 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1022  -15.4137   -4.1148 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8503  -14.8472   -6.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7340  -16.0618   -6.6851 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0713  -15.8531   -7.8045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7589  -16.9424   -8.7613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7351  -14.5186   -7.9410 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0583  -13.8415   -9.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0614  -13.3441  -10.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0769  -14.6151   -9.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2277  -13.8589   -6.8222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2083  -12.5160   -6.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9076  -10.3883   -3.9598 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9197   -7.4537   -1.0025 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0138   -6.2489   -0.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6700   -2.1229    1.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5200   -0.8875    0.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9950    1.1891   -1.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6768   -0.4704   -1.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7371   -0.1480   -2.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826   -2.2822   -1.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9837   -2.2289   -1.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9696   -4.3338   -0.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3961   -3.3137    0.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5437   -3.7677    0.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8238   -2.9385   -0.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6647   -4.1917   -2.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4692   -6.3215   -3.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4862   -9.4909   -2.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1678   -7.8692   -4.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9665  -12.9298   -3.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2010  -17.8818   -8.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1720  -16.7325   -9.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6806  -17.1077   -8.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5776  -12.9603   -8.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6300  -14.1715  -10.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7773  -12.6444   -9.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5485  -12.8175  -10.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2925  -15.4402  -10.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6342  -13.9554  -10.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7825  -15.0116   -8.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7295  -11.7636   -7.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4794   -6.2891    0.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6411   -2.0945    1.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9166   -2.0498    2.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3494   -0.8345   -0.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5644    0.0226    1.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 38  1  0  0  0  0
  5  6  1  0  0  0  0
  5 42  1  0  0  0  0
  5 43  1  0  0  0  0
  6  7  1  0  0  0  0
  6 44  1  0  0  0  0
  6 45  1  0  0  0  0
  7  8  1  0  0  0  0
  7 37  1  0  0  0  0
  8  9  1  0  0  0  0
  8 46  1  0  0  0  0
  8 47  1  0  0  0  0
  9 10  1  0  0  0  0
  9 36  2  0  0  0  0
 10 11  2  0  0  0  0
 10 48  1  0  0  0  0
 11 12  1  0  0  0  0
 11 49  1  0  0  0  0
 12 13  1  0  0  0  0
 12 35  2  0  0  0  0
 13 14  1  0  0  0  0
 13 50  1  0  0  0  0
 14 15  1  0  0  0  0
 14 34  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 51  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 34  1  0  0  0  0
 20 21  1  0  0  0  0
 20 33  2  0  0  0  0
 21 22  2  0  0  0  0
 21 52  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 32  2  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
 27 55  1  0  0  0  0
 28 29  1  0  0  0  0
 28 32  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 56  1  0  0  0  0
 30 57  1  0  0  0  0
 30 58  1  0  0  0  0
 30 59  1  0  0  0  0
 31 60  1  0  0  0  0
 31 61  1  0  0  0  0
 31 62  1  0  0  0  0
 32 33  1  0  0  0  0
 33 63  1  0  0  0  0
 35 36  1  0  0  0  0
 36 64  1  0  0  0  0
 37 38  1  0  0  0  0
 37 65  1  0  0  0  0
 37 66  1  0  0  0  0
 38 67  1  0  0  0  0
 38 68  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-23, 2765👍, 0💬