Molecule FYI-1004300

A

Molecule Summary:

ID: FYI-1004300
Names:
InChIKey: KCXWWBXLOHHLPX-UHFFFAOYSA-N
SMILES: COc2cc(N1CCN(C)CC1)ccc2Nc4nc(N)n(Cc3ccccc3S(=O)(=O)C(C)C)n4

Received at FYIcenter.com on: 2023-08-28

Molecule ID: FYI-1004300 Edit

Molecule Structure InChIKey: KCXWWBXLOHHLPX-UHFFFAOYSA-N

Molecule Structure SMILES String: COc2cc(N1CCN(C)CC1)ccc2Nc4nc(N)n(Cc3ccccc3S(=O)(=O)C(C)C)n4

Download SDF Download SVG Structure in 2D SDF:

FYI-1004300
FYIcenter.com

 35 38  0  0  0  0  0  0  0  0999 V2000
    2.4250    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    9.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377   10.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9166    9.9303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8535   10.9706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1536   12.1831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7842   11.8922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2458   10.8241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7232   13.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1155   13.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9383   12.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3306   12.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9002   13.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0774   15.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6851   14.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8623   16.0198    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4318   17.2987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4699   15.8736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0395   17.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6090   18.4314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6471   17.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    0.0000    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
  1  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
  7  8  1  0  0  0  0
  4 13  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 20  2  0  0  0  0
 16 17  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 23 24  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 10 35  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004300-3D
FYIcenter.com

 68 71  0  0  0  0  0  0  0  0999 V2000
    6.3813   -0.1380   -4.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5472   -0.6963   -3.1141 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5750    0.1434   -2.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1439    1.3093   -3.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413    2.1386   -2.7506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6463    3.2242   -3.4444 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2987    4.4790   -2.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0219    5.0742   -3.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1669    5.2940   -4.8518 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0753    5.8117   -5.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5382    4.0157   -5.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8130    3.3780   -4.8981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6099    1.7714   -1.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0158    0.6091   -0.8486 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9681   -0.2489   -1.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3009   -1.4924   -0.8062 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5263   -2.2865   -0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7765   -3.6335   -0.0636 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7745   -4.1610    0.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5463   -5.4694    0.7976 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9619   -3.1554    1.0492 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7409   -3.2342    1.8449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5293   -3.0954    1.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6581   -1.9108    0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7829   -1.6379   -0.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8376   -2.5346   -0.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7624   -3.7011    0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6256   -3.9880    0.9921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6801   -5.5792    1.8244 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4963   -6.4459    0.9915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3166   -5.9766    2.1283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5945   -5.2846    3.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8643   -6.6048    4.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8864   -4.3144    4.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4728   -1.9517    0.7163 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1873   -0.8464   -4.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8403    0.7994   -3.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8260    0.0099   -5.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5899    1.5852   -4.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1312    5.1872   -2.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1291    4.3541   -1.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8009    6.0267   -2.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1815    4.3946   -3.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3318    6.7726   -4.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9172    5.1246   -5.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0421    5.9946   -6.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7088    4.1808   -6.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    3.2938   -5.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6893    4.0038   -5.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9563    2.4142   -5.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8121    2.3494   -1.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5485    0.3797    0.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9936   -1.9830   -1.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1240   -6.1058    0.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6089   -5.8291    0.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7765   -2.4012    2.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8046   -4.1294    2.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1424   -1.1691    0.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8204   -0.7279   -1.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7113   -2.3339   -1.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5985   -4.3968    0.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5591   -4.8601    3.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9531   -6.9973    4.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2467   -7.3726    3.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6091   -6.4632    4.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9161   -4.7069    4.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4894   -4.1364    5.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7166   -3.3469    3.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 15  2  0  0  0  0
  4  5  2  0  0  0  0
  4 39  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 40  1  0  0  0  0
  7 41  1  0  0  0  0
  8  9  1  0  0  0  0
  8 42  1  0  0  0  0
  8 43  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 44  1  0  0  0  0
 10 45  1  0  0  0  0
 10 46  1  0  0  0  0
 11 12  1  0  0  0  0
 11 47  1  0  0  0  0
 11 48  1  0  0  0  0
 12 49  1  0  0  0  0
 12 50  1  0  0  0  0
 13 14  2  0  0  0  0
 13 51  1  0  0  0  0
 14 15  1  0  0  0  0
 14 52  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 53  1  0  0  0  0
 17 18  1  0  0  0  0
 17 35  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 22  1  0  0  0  0
 21 35  1  0  0  0  0
 22 23  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  2  0  0  0  0
 24 25  2  0  0  0  0
 24 58  1  0  0  0  0
 25 26  1  0  0  0  0
 25 59  1  0  0  0  0
 26 27  2  0  0  0  0
 26 60  1  0  0  0  0
 27 28  1  0  0  0  0
 27 61  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 62  1  0  0  0  0
 33 63  1  0  0  0  0
 33 64  1  0  0  0  0
 33 65  1  0  0  0  0
 34 66  1  0  0  0  0
 34 67  1  0  0  0  0
 34 68  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-07, 1928👍, 0💬