Molecule FYI-1002064

A

Molecule Summary:

ID: FYI-1002064
Names: PTEROIC ACID;
InChIKey: JOAQINSXLLMRCV-UHFFFAOYSA-N
SMILES: Nc3nc2ncc(CNc1ccc(C(=O)O)cc1)nc2c(=O)[nH]3

Received at FYIcenter.com on: 2023-01-24

Molecule ID: FYI-1002064 Edit

Molecule Names: PTEROIC ACID;

Molecule Structure InChIKey: JOAQINSXLLMRCV-UHFFFAOYSA-N

Molecule Structure SMILES String: Nc3nc2ncc(CNc1ccc(C(=O)O)cc1)nc2c(=O)[nH]3

Download SDF Download SVG Structure in 2D SDF:

FYI-1002064
FYIcenter.com

 35 37  0  0  0  0  0  0  0  0999 V2000
   12.1244    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5746    2.2876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9746    2.2876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    7.7000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    5.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2 23  1  0  0  0  0
  2 35  1  0  0  0  0
  3 23  2  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  4 26  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  2  0  0  0  0
  6 14  2  0  0  0  0
  6 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 22  1  0  0  0  0
  7 32  1  0  0  0  0
  8 14  1  0  0  0  0
  8 22  2  0  0  0  0
  9 22  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 15 27  1  0  0  0  0
 16 20  1  0  0  0  0
 16 28  1  0  0  0  0
 17 21  2  0  0  0  0
 17 29  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 23  1  0  0  0  0
 20 30  1  0  0  0  0
 21 31  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002064-3D
FYIcenter.com

 35 37  0     0  0  0  0  0  0999 V2000
    3.5595   -2.5665    0.5600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2480   -0.5181   -1.2755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4091   -0.1556    0.9627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0826    0.2524   -0.2239 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9203   -0.4582    0.5853 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1179    0.9759   -0.4423 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9899    2.0411   -0.1164 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4047   -1.3637   -0.0979 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1769    0.0169   -0.7705 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2674    0.5273    0.9405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1686    0.6578    0.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4599    0.1285   -0.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2135   -0.2903    0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7615    0.9332   -0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6934    1.8842    0.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1632    0.2671    1.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1988   -0.1413   -1.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0716   -1.4959    0.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2637   -0.1267   -0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5517    0.1407    1.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5873   -0.2678   -1.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8653   -0.1811   -0.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7113   -0.2598   -0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3682   -0.2871    1.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5956    1.4496    1.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6286    0.1330   -1.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0960    2.7884    0.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6499    0.4731    1.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6869   -0.2546   -2.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5170    1.8705   -0.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0603    0.2532    2.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1021   -0.4765   -2.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8362   -0.7534   -0.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5255    0.9369   -1.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2243   -0.6055   -1.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2 23  1  0  0  0  0
  2 35  1  0  0  0  0
  3 23  2  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  4 26  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  2  0  0  0  0
  6 14  1  0  0  0  0
  6 22  1  0  0  0  0
  6 30  1  0  0  0  0
  7 14  2  0  0  0  0
  7 15  1  0  0  0  0
  8 18  1  0  0  0  0
  8 22  2  0  0  0  0
  9 22  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 15 27  1  0  0  0  0
 16 20  1  0  0  0  0
 16 28  1  0  0  0  0
 17 21  2  0  0  0  0
 17 29  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 23  1  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
M  END
$$$$

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2023-02-04, 3004👍, 0💬