Molecule FYI-1002685

A

Molecule Summary:

ID: FYI-1002685
Names:
InChIKey: VNPZDNKRPQTAOF-UHFFFAOYSA-N
SMILES: COc4ccc3nc(COc2ccc(CC1C(=O)NC(=O)S1(=O)=O)cc2)n(C)c3c4

Received at FYIcenter.com on: 2023-04-19

Molecule ID: FYI-1002685 Edit

Molecule Structure InChIKey: VNPZDNKRPQTAOF-UHFFFAOYSA-N

Molecule Structure SMILES String: COc4ccc3nc(COc2ccc(CC1C(=O)NC(=O)S1(=O)=O)cc2)n(C)c3c4

Download SDF Download SVG Structure in 2D SDF:

FYI-1002685
FYIcenter.com

 30 33  0  0  0  0  0  0  0  0999 V2000
   11.5798    5.7374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9492    6.0284    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.5166    4.6970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3186    5.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8880    4.4584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0186    6.9498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0818    7.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3729    9.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8028    7.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5903    8.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3779    7.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1655    8.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9530    7.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9530    6.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7406    5.3208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5281    6.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    5.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368    5.8902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2125    0.0000 O   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
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1694    3.9284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2098    2.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1655    5.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3779    6.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
  9  2  1  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  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 22  1  0  0  0  0
 26 25  2  0  0  0  0
 26 19  1  0  0  0  0
 27 26  1  0  0  0  0
 27 17  1  0  0  0  0
 28 27  1  0  0  0  0
 29 14  1  0  0  0  0
 30 29  2  0  0  0  0
 30 11  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002685-3D
FYIcenter.com

 49 52  0  0  1  0  0  0  0  0999 V2000
    6.6398   -2.8594    0.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4370   -1.4627    0.3095 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8942   -0.8011    1.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1044    0.3108    1.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5067    1.0753    2.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7333    0.7137    3.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2908    1.2965    4.5767 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7889    0.5800    5.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5580    0.9000    7.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8837   -0.2135    7.6039 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6064   -0.0991    8.9392 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2691    1.0786    9.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0628    1.0718   10.9983 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2270   -0.1084   11.7372 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2798   -0.1085   13.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9708   -0.2620   14.0054 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.1928   -0.2852   15.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9509    0.4767   16.0972 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4184   -1.1955   16.1669 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6930   -2.0623   15.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0497   -2.9579   15.8088 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0475   -1.7412   13.7210 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2013   -1.3995   13.0697 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9145   -2.8201   13.2854 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4715   -1.2969   11.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6421   -1.2934    9.6526 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5543   -0.4544    5.0801 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2857   -1.4770    5.7911 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5326   -0.3822    3.7044 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1365   -1.1599    2.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0180   -3.2853   -0.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6930   -3.3538    0.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3928   -3.0571    1.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9423    0.5870    0.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8868    1.9335    1.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9269    1.7955    7.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5111    1.1031    7.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1604    2.0192    9.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8183    2.0107   11.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7483    0.8409   13.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0029   -0.8704   13.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3021    0.5812   13.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4523   -1.2708   17.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5761   -2.2431   11.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8463   -2.2283    9.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0789   -1.4467    6.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3523   -1.3194    5.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9901   -2.4522    5.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7791   -1.9852    2.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 30  2  0  0  0  0
  4  5  2  0  0  0  0
  4 34  1  0  0  0  0
  5  6  1  0  0  0  0
  5 35  1  0  0  0  0
  6  7  1  0  0  0  0
  6 29  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  2  0  0  0  0
 12 13  2  0  0  0  0
 12 38  1  0  0  0  0
 13 14  1  0  0  0  0
 13 39  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  2  0  0  0  0
 15 16  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  1  0  0  0  0
 16 42  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 43  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
 25 26  1  0  0  0  0
 25 44  1  0  0  0  0
 26 45  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 29 30  1  0  0  0  0
 30 49  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-25, 1880👍, 0💬