Molecule FYI-1000422

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A

Molecule Summary:

ID: FYI-1000422
SMILES: NC1=NC(N2CCN(CC3=CC(OCCO4)=C4C=C3)CC2)=NC(C5=CC(O)=CC=C5)=N1

Received at FYIcenter.com on: 2021-06-17

Molecule ID: FYI-1000422 Edit

Molecule Structure SMILES String: NC1=NC(N2CCN(CC3=CC(OCCO4)=C4C=C3)CC2)=NC(C5=CC(O)=CC=C5)=N1

Download SDF Download SVG Structure in 2D SDF:

FYI-1000422
FYIcenter.com

 31 35  0  0  0  0  0  0  0  0999 V2000
   14.5492    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 12  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 19 10  1  0  0  0  0
 20  8  1  0  0  0  0
 21 20  1  0  0  0  0
 21  5  1  0  0  0  0
 22  4  2  0  0  0  0
 23 22  1  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  1  0  0  0  0
 28 26  2  0  0  0  0
 29 28  1  0  0  0  0
 30 29  2  0  0  0  0
 30 24  1  0  0  0  0
 31 23  2  0  0  0  0
 31  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1000422-3D
FYIcenter.com

 55 59  0  0  0  0  0  0  0  0999 V2000
   -2.1407   -0.1735   -1.0442 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8470   -0.0955   -0.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1180   -1.1972   -0.6196 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0722   -1.1387   -0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7899   -2.2948    0.1147 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6013   -3.4099   -0.8049 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7016   -4.7407   -0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9308   -4.8982    0.7932 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1716   -4.9717   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2244   -6.1054   -0.9997 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3299   -5.8221   -2.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3009   -6.8528   -3.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3013   -6.4803   -4.6265 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8341   -7.5572   -5.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5712   -8.8367   -5.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2481   -9.2460   -3.7540 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2553   -8.1846   -2.8843 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1914   -8.4799   -1.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1645   -7.4440   -0.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9963   -3.7315    1.7131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9317   -2.3425    1.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5624   -0.0239    0.4922 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7809    1.0498    0.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    2.2982    1.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5245    3.4740    1.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0127    4.6454    1.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2706    5.7887    1.6165 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2777    4.6833    2.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0630    3.5368    2.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5759    2.3573    1.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4445    1.0635   -0.0931 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2531   -0.9361   -1.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1536   -9.5140   -1.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0889   -7.6807    0.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8941   -3.7927    2.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1478   -3.8066    2.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8538   -2.1378    0.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8626   -1.5913    1.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4681    3.4642    0.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6443    5.6039    2.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0515    3.5546    2.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2085    1.4706    1.6330 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
  2  3  2  0  0  0  0
  2 31  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 22  2  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 34  1  0  0  0  0
  6 35  1  0  0  0  0
  7  8  1  0  0  0  0
  7 36  1  0  0  0  0
  7 37  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 11  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
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 14 42  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
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 20 21  1  0  0  0  0
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 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 31  2  0  0  0  0
 24 25  2  0  0  0  0
 24 30  1  0  0  0  0
 25 26  1  0  0  0  0
 25 51  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 52  1  0  0  0  0
 28 29  1  0  0  0  0
 28 53  1  0  0  0  0
 29 30  2  0  0  0  0
 29 54  1  0  0  0  0
 30 55  1  0  0  0  0
M  END
$$$$

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2022-07-26, 1254👍, 0💬