Molecule FYI-1003733

A

Molecule Summary:

ID: FYI-1003733
Names:
InChIKey: UJXQJIRQOGZARO-UHFFFAOYSA-N
SMILES: COc5cc(c4nc3cc(NC(=O)Nc2ccc1OC(C)(C)C=Cc1c2OC)ccc3[nH]4)cc(OC)c5OC

Received at FYIcenter.com on: 2023-07-24

Molecule ID: FYI-1003733 Edit

Molecule Structure InChIKey: UJXQJIRQOGZARO-UHFFFAOYSA-N

Molecule Structure SMILES String: COc5cc(c4nc3cc(NC(=O)Nc2ccc1OC(C)(C)C=Cc1c2OC)ccc3[nH]4)cc(OC)c5OC

Download SDF Download SVG Structure in 2D SDF:

FYI-1003733
FYIcenter.com

 39 43  0  0  0  0  0  0  0  0999 V2000
    8.6746    1.7249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    3.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8870    3.8249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    3.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3119    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5243    3.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5243    1.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8558    1.2923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6787    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0788    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7788    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1788    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8788    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2788    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8788    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2788    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9788    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1788    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8788    4.8498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1788    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7788    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8558    3.5575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3119    1.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    1.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4621    3.8249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    3.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    5.2249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8248    5.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8248    3.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3999    3.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3999    1.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    1.0249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8248    1.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    1.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    1.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  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 12  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 15  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 18  2  0  0  0  0
 21 10  1  0  0  0  0
 22  9  2  0  0  0  0
 22  6  1  0  0  0  0
 23  7  1  0  0  0  0
 24 23  2  0  0  0  0
 24  4  1  0  0  0  0
 25  2  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 27  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  2  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 33  1  0  0  0  0
 36 33  1  0  0  0  0
 37 30  2  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  2  0  0  0  0
 39 26  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003733-3D
FYIcenter.com

 69 73  0  0  0  0  0  0  0  0999 V2000
    4.9264    1.9283   -5.8920 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4193    0.9233   -5.0227 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9171    1.3363   -3.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4387    2.6406   -3.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8585    3.0153   -2.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3583    4.3857   -2.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2688    5.3547   -3.0986 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7664    6.4616   -2.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4770    7.7629   -2.8953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9887    8.7037   -1.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6710   10.0384   -2.2747 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8935   10.7109   -3.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4845   10.2855   -4.4408 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3249   11.9726   -3.3862 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5291   12.9119   -4.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8239   13.4437   -4.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0315   14.6760   -5.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9723   15.3036   -5.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2011   16.6182   -5.9034 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6042   17.1299   -7.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4427   18.6308   -6.7929 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6649   16.9069   -8.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7348   16.4739   -7.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1614   15.3506   -6.8095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2670   14.6822   -5.8502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5252   13.4776   -5.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8054   12.9733   -5.2194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9883   11.5605   -5.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7864    8.3474   -0.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0601    7.0578   -0.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5443    6.1571   -1.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9039    4.8544   -0.9843 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7617    2.0492   -1.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2123    0.7395   -1.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1211   -0.2579   -0.6189 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4669    0.0190    0.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8070    0.3800   -2.7865 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1737   -0.9439   -2.8781 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3219   -1.2519   -3.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3825    1.4246   -6.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7037    2.5198   -5.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1248    2.5648   -6.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4797    3.3903   -4.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6424    8.0060   -3.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3872   10.6239   -1.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5629   12.0308   -2.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6346   12.9843   -3.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9867   15.1820   -4.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1674   18.9501   -6.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5464   18.8611   -6.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5938   19.2602   -7.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4222   16.1776   -7.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2201   17.8265   -8.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2359   16.5462   -9.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3392   16.9280   -8.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0957   14.8710   -7.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0367   11.3314   -5.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8488   11.2169   -4.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3610   10.9936   -5.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4132    9.0752    0.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9010    6.7893    0.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8691    4.3325   -0.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3161    2.3142   -0.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3269   -0.9310    1.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4738    0.4546    0.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0895    0.6629    1.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7067   -2.2163   -3.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1222   -0.5148   -3.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0508   -1.3797   -4.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 37  2  0  0  0  0
  4  5  2  0  0  0  0
  4 43  1  0  0  0  0
  5  6  1  0  0  0  0
  5 33  1  0  0  0  0
  6  7  2  0  0  0  0
  6 32  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 31  2  0  0  0  0
  9 10  2  0  0  0  0
  9 44  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 45  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 46  1  0  0  0  0
 15 16  1  0  0  0  0
 15 26  2  0  0  0  0
 16 17  2  0  0  0  0
 16 47  1  0  0  0  0
 17 18  1  0  0  0  0
 17 48  1  0  0  0  0
 18 19  1  0  0  0  0
 18 25  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 23 24  2  0  0  0  0
 23 55  1  0  0  0  0
 24 25  1  0  0  0  0
 24 56  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 57  1  0  0  0  0
 28 58  1  0  0  0  0
 28 59  1  0  0  0  0
 29 30  2  0  0  0  0
 29 60  1  0  0  0  0
 30 31  1  0  0  0  0
 30 61  1  0  0  0  0
 31 32  1  0  0  0  0
 32 62  1  0  0  0  0
 33 34  2  0  0  0  0
 33 63  1  0  0  0  0
 34 35  1  0  0  0  0
 34 37  1  0  0  0  0
 35 36  1  0  0  0  0
 36 64  1  0  0  0  0
 36 65  1  0  0  0  0
 36 66  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 67  1  0  0  0  0
 39 68  1  0  0  0  0
 39 69  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-08-03, 420👍, 0💬