Molecule FYI-1004679

A

Molecule Summary:

ID: FYI-1004679
Names:
InChIKey: XJBGUZYJXHUHPS-HLXQIYJLSA-N
SMILES: O[C@H]5[C@@H](O)[C@H](n4cnc3c(NC(C1CC1)C2CC2)nc(Cl)nc34)[C@H]6C[C@@H]56

Received at FYIcenter.com on: 2023-09-20

Molecule ID: FYI-1004679 Edit

Molecule Structure InChIKey: XJBGUZYJXHUHPS-HLXQIYJLSA-N

Molecule Structure SMILES String: O[C@H]5[C@@H](O)[C@H](n4cnc3c(NC(C1CC1)C2CC2)nc(Cl)nc34)[C@H]6C[C@@H]56

Download SDF Download SVG Structure in 2D SDF:

FYI-1004679
FYIcenter.com

 26 31  0  0  1  0  0  0  0  0999 V2000
    9.0142    9.9459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6448    9.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0754    8.3758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7754    7.1634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6831    8.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7463    7.4818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3539    7.6281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    6.3492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0374    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2498    5.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2498    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    3.3124    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0374    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6125    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6125    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2249    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3920    9.8916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6044   10.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3920   11.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  3  2  1  0  0  0  0
  3  4  1  1  0  0  0
  5  3  1  0  0  0  0
  5  6  1  6  0  0  0
  7  6  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
 10  6  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 12  1  0  0  0  0
 15 14  2  0  0  0  0
 15  9  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 20 18  1  0  0  0  0
 21 17  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 23 21  1  0  0  0  0
 24  5  1  0  0  0  0
 25 24  1  0  0  0  0
 25  2  1  0  0  0  0
 25 26  1  1  0  0  0
 24 26  1  1  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004679-3D
FYIcenter.com

 48 53  0     1  0  0  0  0  0999 V2000
   -1.1292   -3.6235    1.2921 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3075    0.7953   -1.4661 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9332   -1.4658   -1.0958 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8793    0.2010    0.0541 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6768    0.8689   -0.2371 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2562    1.6424   -0.4530 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5429   -1.7281    0.6811 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8433   -1.2539    0.4870 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0576    0.4500    1.2895 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1492    1.2094    0.6092 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4987    0.1271    1.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2795   -0.3422    0.2569 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0353    0.9698   -0.8682 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1439   -0.2784   -1.0286 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9192    1.6917    0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4271   -0.3695   -1.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0495    0.4739   -0.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1775    1.6066    0.8245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0035    2.3876    1.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8121   -0.9412   -1.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6431   -1.8426   -1.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7047   -0.4647    0.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5580    1.4620   -0.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2894    0.4462   -0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6050    0.0116    0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7704   -2.0337    0.7642 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4671    0.9173    2.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3284    2.2396    0.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8870    0.4357    2.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9204   -0.8007    1.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1450   -1.3721    0.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5470    1.8336   -1.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5567   -0.2314   -1.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9332    2.3100   -0.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9989   -0.0217   -2.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1724   -0.1172    0.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4192    0.6844    1.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0398    2.1621    0.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0773    3.4683    1.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4553    1.9789    2.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2758   -0.9983   -2.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5122   -0.7968   -0.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5602   -2.2689   -0.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3201   -2.5029   -1.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8187    1.6073   -1.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3219   -2.2165   -1.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4471    1.7892   -0.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3034    2.2089   -0.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 13  1  0  0  0  0
  2 45  1  0  0  0  0
  3 14  1  0  0  0  0
  3 46  1  0  0  0  0
  4 12  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5 17  1  0  0  0  0
  5 25  1  0  0  0  0
  5 47  1  0  0  0  0
  6 23  2  0  0  0  0
  6 24  1  0  0  0  0
  7 22  2  0  0  0  0
  7 26  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 19  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 21  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 24  1  0  0  0  0
 23 48  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-25, 1207👍, 0💬