Molecule FYI-1001462

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A

Molecule Summary:

ID: FYI-1001462
SMILES: COC1=CC(O)=C(\\\\C=N\\\\NC2=NC3=C(NC=NC3=O)N2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C=C1

Received at FYIcenter.com on: 2022-07-31

Molecule ID: FYI-1001462 Edit

Molecule Structure SMILES String: COC1=CC(O)=C(\C=N\NC2=NC3=C(NC=NC3=O)N2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C=C1

Download SDF Download SVG Structure in 2D SDF:

FYI-1001462
FYIcenter.com

 31 34  0  0  1  0  0  0  0  0999 V2000
    5.5281   15.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7406   14.4928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7406   13.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9530   12.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9530   10.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1655   10.2929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7406   10.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7406    8.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5281    8.1929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5281    6.7929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    6.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368    6.6623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.1970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.8343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1694    4.7005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2098    3.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0634    2.3714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3424    1.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6335    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9649    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2791    2.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6715    2.6961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5791    4.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1487    5.3338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5281   10.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5281   12.3928    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  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  2  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  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  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
 18 13  1  0  0  0  0
 19 18  2  0  0  0  0
 20 14  1  0  0  0  0
 20 11  1  0  0  0  0
 21 20  1  1  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 23 24  1  1  0  0  0
 25 24  1  0  0  0  0
 26 23  1  0  0  0  0
 26 27  1  6  0  0  0
 28 26  1  0  0  0  0
 28 21  1  0  0  0  0
 28 29  1  6  0  0  0
 30  7  1  0  0  0  0
 31 30  2  0  0  0  0
 31  3  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1001462-3D
FYIcenter.com

 51 54  0  0  1  0  0  0  0  0999 V2000
   13.0373    4.0768   -3.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0396    5.0210   -3.7084 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0088    5.2112   -2.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8469    4.5685   -1.5989 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7330    4.8569   -0.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5772    4.2170    0.4003 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7836    5.7908   -1.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6106    6.1172   -0.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7534    6.9987   -0.7786 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7262    7.3066    0.0486 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0829    8.4941   -0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3946    9.4809   -0.9099 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5472   10.5126   -0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6800   10.1203    0.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7270   10.9414    0.8514 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6789   12.1940    0.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4535   12.6728   -0.6431 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4661   11.8668   -1.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2304   12.2669   -2.0485 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9892    8.8297    0.6981 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3201    8.0293    1.7135 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9293    6.7249    1.8556 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8869    5.7348    2.0555 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8824    4.7516    0.8807 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1464    4.0981    0.7934 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5783    6.5067    2.2060 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3328    6.8762    3.5776 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8334    7.7940    1.4340 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0274    8.8722    1.9315 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9520    6.4374   -2.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0579    6.1447   -3.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7723    4.0362   -4.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6106    3.0744   -3.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5598    4.3885   -2.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5800    3.8510   -1.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2476    3.5165    0.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5076    5.6021    0.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5946    6.7892    0.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9787   10.6432    1.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8718   12.8224    0.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4648    8.5618    2.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1494    5.1958    2.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6901    5.2440   -0.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1234    3.9772    1.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7792    4.7473    0.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6956    5.9612    1.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1820    6.9348    4.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6346    7.6545    0.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7387    8.5927    2.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2280    7.1762   -2.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1778    6.6548   -4.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 31  1  0  0  0  0
  4  5  1  0  0  0  0
  4 35  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6 36  1  0  0  0  0
  7  8  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  2  0  0  0  0
  8 37  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 38  1  0  0  0  0
 11 12  2  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 15 39  1  0  0  0  0
 16 17  2  0  0  0  0
 16 40  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 28  1  0  0  0  0
 21 41  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 26  1  0  0  0  0
 23 42  1  1  0  0  0
 24 25  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 46  1  6  0  0  0
 27 47  1  0  0  0  0
 28 29  1  0  0  0  0
 28 48  1  6  0  0  0
 29 49  1  0  0  0  0
 30 31  2  0  0  0  0
 30 50  1  0  0  0  0
 31 51  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2022-08-27, 983👍, 0💬