Molecule FYI-1003658

A

Molecule Summary:

ID: FYI-1003658
Names:
InChIKey: QESPTBXFDDSHIF-UHFFFAOYSA-N
SMILES: CN5CC(n1nccc1c2cc(Cl)ccc2Oc4cc(F)c(S(=O)(=O)Nc3ncns3)cc4F)C5

Received at FYIcenter.com on: 2023-07-15

Molecule ID: FYI-1003658 Edit

Molecule Structure InChIKey: QESPTBXFDDSHIF-UHFFFAOYSA-N

Molecule Structure SMILES String: CN5CC(n1nccc1c2cc(Cl)ccc2Oc4cc(F)c(S(=O)(=O)Nc3ncns3)cc4F)C5

Download SDF Download SVG Structure in 2D SDF:

FYI-1003658
FYIcenter.com

 35 39  0  0  0  0  0  0  0  0999 V2000
   10.5285    3.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3159    4.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3159    5.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5285    6.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7408    5.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7408    4.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9533    6.3543    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.1657    7.0543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6533    5.1418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2533    7.5667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3781    6.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5245    4.9620    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.8939    4.6709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5939    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6571    6.9237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5286    7.7542    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.5286    2.1543    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1035    3.5543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8911    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8911    5.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6787    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4662    5.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4662    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6786    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2538    6.3545    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6786    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5459    1.3315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9785    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3785    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8111    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2144    1.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5789    3.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    2.3761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9670    1.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 11 15  2  0  0  0  0
 11 12  1  0  0  0  0
  4 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 19 20  2  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 26 30  2  0  0  0  0
 26 27  1  0  0  0  0
 27 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 31 34  1  0  0  0  0
 31 32  1  0  0  0  0
 33 35  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003658-3D
FYIcenter.com

 52 56  0     0  0  0  0  0  0999 V2000
   -2.5898    5.0812    0.8937 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6364   -1.9102    0.4592 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9660    2.3227    0.5434 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6648   -1.1474   -2.6259 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6278   -1.0524    2.4791 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9935   -0.3846   -0.5501 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6613   -2.7764    1.6320 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2148   -2.3984   -0.7866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4101   -0.9873   -2.2509 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1980   -0.6160    0.8549 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6554   -1.6329    1.6053 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3684   -0.4103    0.8866 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1653    0.6046   -1.3086 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8385    2.9261   -1.0124 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8667   -0.2130   -0.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9239   -1.2055   -0.8764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1125   -0.5804   -1.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2775   -2.2539   -2.9565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0753   -0.0241    1.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7775   -0.7005    2.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3971    1.0887    0.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7835   -1.6797    2.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3800    0.8757   -0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7714    2.3890    1.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7370    1.9629   -0.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1286    3.4763    0.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1115    3.2633   -0.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3226   -0.7403   -0.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9752   -1.4601    0.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1438   -1.1235   -1.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8276   -0.7173    0.9859 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1538   -1.0770    1.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4701   -1.4833   -1.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1842    0.7087    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    1.8754   -1.8222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2294    0.8230   -0.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9597   -0.8795   -0.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8471   -2.2398   -0.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3725   -1.3847   -1.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6368    0.2591   -2.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7265   -2.1033   -3.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7585   -3.0307   -2.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2682   -2.6378   -3.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9561   -0.5151    3.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9180   -2.4249    3.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5652    2.5583    1.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0496    1.8177   -1.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6036    4.1009   -0.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2048   -0.4262    1.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0867   -1.7744   -1.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4203   -0.1742    1.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9181    2.0297   -2.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2  7  2  0  0  0  0
  2  8  2  0  0  0  0
  2 12  1  0  0  0  0
  2 29  1  0  0  0  0
  3 14  1  0  0  0  0
  3 34  1  0  0  0  0
  4 30  1  0  0  0  0
  5 32  1  0  0  0  0
  6 23  1  0  0  0  0
  6 28  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 19  1  0  0  0  0
 11 22  2  0  0  0  0
 12 34  1  0  0  0  0
 12 51  1  0  0  0  0
 13 34  2  0  0  0  0
 13 35  1  0  0  0  0
 14 35  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 44  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 45  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 46  1  0  0  0  0
 25 27  2  0  0  0  0
 25 47  1  0  0  0  0
 26 27  1  0  0  0  0
 27 48  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
 29 32  2  0  0  0  0
 29 33  1  0  0  0  0
 30 33  2  0  0  0  0
 31 32  1  0  0  0  0
 31 49  1  0  0  0  0
 33 50  1  0  0  0  0
 35 52  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-07-29, 1826👍, 0💬