Molecule FYI-1004953

A

Molecule Summary:

ID: FYI-1004953
Names:
InChIKey: QQWUGDVOUVUTOY-UHFFFAOYSA-N
SMILES: COc3cc(N2CCC(N1CCN(C)CC1)CC2)ccc3Nc5ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n5

Received at FYIcenter.com on: 2023-10-04

Molecule ID: FYI-1004953 Edit

Molecule Structure InChIKey: QQWUGDVOUVUTOY-UHFFFAOYSA-N

Molecule Structure SMILES String: COc3cc(N2CCC(N1CCN(C)CC1)CC2)ccc3Nc5ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n5

Download SDF Download SVG Structure in 2D SDF:

FYI-1004953
FYIcenter.com

 42 46  0  0  0  0  0  0  0  0999 V2000
    0.1875    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.5876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8248    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8248    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8248    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8248    7.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5244    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9492    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9492    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7368    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5244    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1616    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3740    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5865    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5865   10.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3740   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1616   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7989   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3119    2.1000    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  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  2  0  0  0  0
  7  4  1  0  0  0  0
  8  7  2  0  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  2  0  0  0  0
 12  7  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  2  0  0  0  0
 19 14  1  0  0  0  0
 20 19  1  0  0  0  0
 21 16  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 27 22  1  0  0  0  0
 28 25  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 33 28  1  0  0  0  0
 34 31  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
 39 34  1  0  0  0  0
 40 37  1  0  0  0  0
 41 23  1  0  0  0  0
 42 41  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004953-3D
FYIcenter.com

 82 86  0     0  0  0  0  0  0999 V2000
    7.4353    0.8702    0.0703 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8160   -3.4780   -0.4562 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0286    4.8729    0.2461 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1665   -2.9485   -0.3503 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5976   -4.9165   -0.4560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8259   -0.6599   -0.2185 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0106    1.1802   -0.1480 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5152   -1.6785    0.0784 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1772    3.2517   -0.5712 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4658    1.3546   -0.0945 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5094    3.4681   -0.5959 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7807   -0.5510    0.3844 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6768    0.1288    0.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4386   -0.7584    0.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3887    1.2418   -0.7878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2176    0.0654    0.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1620    2.0593   -0.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1387   -1.7138    0.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9955    0.2000   -0.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3460   -2.5391    0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2020   -0.6262   -0.8960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7151    1.7012   -0.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6653   -2.4665   -0.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4757    3.0417    0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6641    0.8798   -0.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1852    3.5607   -0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6264    1.3990   -0.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8658    2.7394   -0.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4456    2.6631   -0.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3547    5.1822    1.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0906   -2.8403   -1.9483 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8605   -2.7642    0.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9347   -1.4015    1.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6179   -3.2153   -2.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8534   -3.3470   -3.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6976    0.8227    0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0123   -3.5885    1.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1608   -0.8631    2.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8658    1.5395   -0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7091    2.8714   -0.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2381   -3.0501    2.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3125   -1.6874    2.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8948    0.5948    1.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5652   -1.5180    1.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2251   -1.2812   -0.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2250    0.8168   -1.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2057    1.9657   -0.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3514   -0.6054    0.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3541    0.4656    1.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9518    2.7731   -1.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3844    2.6313    0.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3206   -2.4330    0.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3337   -1.2907    1.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2516    0.7637    0.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8318    0.9158   -1.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5723   -3.2805    1.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0908   -3.0914   -0.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0006   -1.0574   -1.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0616    0.0469   -1.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5469   -1.8268   -0.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9230   -3.2213    0.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4800   -2.9770   -1.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2729    3.7007    0.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8348   -0.1609   -0.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4016    0.7349   -1.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2223    4.2613   -0.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4694    4.9050    2.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2721    4.6693    1.9050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5164    6.2609    1.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1831   -1.7505   -1.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4694   -4.2994   -1.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0401   -2.7636   -1.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1787   -2.8592   -2.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8140   -4.4393   -3.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9083   -3.0566   -3.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4345   -2.9323   -4.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5628   -1.0123   -0.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9293   -4.6524    1.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2091    0.1920    2.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5773   -3.6915    3.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5620    3.5263   -0.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7117   -1.2690    3.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 39  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2 31  1  0  0  0  0
  2 32  1  0  0  0  0
  3 26  1  0  0  0  0
  3 30  1  0  0  0  0
  6 13  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 22  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 23  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 66  1  0  0  0  0
 10 29  1  0  0  0  0
 10 36  2  0  0  0  0
 11 29  2  0  0  0  0
 11 40  1  0  0  0  0
 12 33  1  0  0  0  0
 12 36  1  0  0  0  0
 12 77  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 43  1  0  0  0  0
 14 16  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 17  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 20  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 19 21  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 26  1  0  0  0  0
 24 63  1  0  0  0  0
 25 27  2  0  0  0  0
 25 64  1  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
 27 65  1  0  0  0  0
 30 67  1  0  0  0  0
 30 68  1  0  0  0  0
 30 69  1  0  0  0  0
 31 34  1  0  0  0  0
 31 35  1  0  0  0  0
 31 70  1  0  0  0  0
 32 33  1  0  0  0  0
 32 37  2  0  0  0  0
 33 38  2  0  0  0  0
 34 71  1  0  0  0  0
 34 72  1  0  0  0  0
 34 73  1  0  0  0  0
 35 74  1  0  0  0  0
 35 75  1  0  0  0  0
 35 76  1  0  0  0  0
 36 39  1  0  0  0  0
 37 41  1  0  0  0  0
 37 78  1  0  0  0  0
 38 42  1  0  0  0  0
 38 79  1  0  0  0  0
 39 40  2  0  0  0  0
 40 81  1  0  0  0  0
 41 42  2  0  0  0  0
 41 80  1  0  0  0  0
 42 82  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-10-13, 2313👍, 0💬