Molecule FYI-1004062

A

Molecule Summary:

ID: FYI-1004062
Names:
InChIKey: PRYHOGCYPICMAJ-IRERNMKVSA-N
SMILES: CC[C@@H]5CN4CCc2c([nH]c3cccc(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c23)[C@@H]4C[C@@H]5/C(=C\\OC)C(=O)OC

Received at FYIcenter.com on: 2023-08-09

Molecule ID: FYI-1004062 Edit

Molecule Structure InChIKey: PRYHOGCYPICMAJ-IRERNMKVSA-N

Molecule Structure SMILES String: CC[C@@H]5CN4CCc2c([nH]c3cccc(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c23)[C@@H]4C[C@@H]5/C(=C\OC)C(=O)OC

Download SDF Download SVG Structure in 2D SDF:

FYI-1004062
FYIcenter.com

 40 44  0  0  1  0  0  0  0  0999 V2000
    3.8610   16.6464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4305   15.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6075   14.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152   14.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923   13.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9617   11.9696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3540   11.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9235   10.5443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1005    9.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6701    8.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8471    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6701    5.8674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0015    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0015    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2140    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4264    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4264    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2140    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8228   15.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2140    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4264    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4264    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6389    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8513    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0637    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6389    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2140    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0015    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6389    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8513    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0637    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6389    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4548    7.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8854    8.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7083    9.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770   12.9558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1389   10.8370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.3949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6458   15.6601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  1  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
  7  8  1  1  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 14 10  1  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  1  1  0  0  0
 18 13  1  0  0  0  0
 19  2  2  0  0  0  0
 20 18  1  0  0  0  0
 21 20  1  0  0  0  0
 21 22  1  1  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 23  2  0  0  0  0
 27 22  2  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 21  1  0  0  0  0
 30 31  1  1  0  0  0
 32 31  1  0  0  0  0
 33 30  1  0  0  0  0
 33 17  1  0  0  0  0
 34 11  2  0  0  0  0
 35 34  1  0  0  0  0
 36 35  2  0  0  0  0
 36  9  1  0  0  0  0
 37  7  1  0  0  0  0
 37  3  1  0  0  0  0
  6 38  1  6  0  0  0
  5 39  1  1  0  0  0
  4 40  1  6  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004062-3D
FYIcenter.com

 76 80  0     1  0  0  0  0  0999 V2000
    3.2343    1.1016    1.2375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8901    0.9982    1.2000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8735   -1.6486   -1.9600 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3265   -0.0796   -0.4522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3470    2.2425    0.0311 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4152    0.6104    2.9655 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8768   -1.8423    2.2428 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5573   -1.7893   -0.5821 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2350   -1.6748   -2.9300 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9947   -1.3994   -2.6131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8062   -1.3486    0.4941 N   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6909    1.8076   -1.1817 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9214   -0.3672   -0.6213 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2477   -1.8014    0.4699 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4317   -0.7124   -0.6133 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2940    0.3223   -0.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8273   -2.3961    0.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7854    0.6063   -0.5384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4470   -1.9236    0.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3858    0.3962    0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5960   -0.8440    0.9559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5265   -1.3027    1.8970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7747   -0.0505   -0.5593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2177    1.5304   -0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5188    2.4005   -0.8853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3435   -2.4148    2.9059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4992    1.9067    0.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9545    1.2004    0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8619   -0.5154   -1.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0436    3.6295   -1.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0339    3.1341    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5026    0.6651    0.7504 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3157    3.9806   -0.8409 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1462   -0.2084    1.8277 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4518   -0.8293    1.3300 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2737   -1.4756   -0.0441 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5620   -0.5257   -0.9992 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1494   -1.2336   -2.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1663    2.1236    2.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1464   -2.2728   -1.9331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8272   -0.8949   -1.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9582   -2.6128    0.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3411   -1.2143   -1.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3328    0.9229    0.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3947    1.0172   -1.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6775   -3.1775    1.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7217   -2.9054   -0.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4099   -2.7037    1.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1730   -2.3955   -0.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6037   -1.2415    0.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5025   -0.5987    2.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5672   -0.9786    1.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8970   -0.4495    2.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3965    2.2088   -1.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2881   -2.6297    3.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8447   -3.3368    2.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7760   -2.1143    3.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8206   -0.0125   -1.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4856    4.2901   -1.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0110    3.4579    0.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1400    1.5380    0.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7483    4.9313   -1.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4494   -0.9887    2.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2559   -0.0844    1.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7211   -2.4184    0.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1766    0.3378   -1.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0316    1.3117    2.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1725   -2.5101    2.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5527    2.9558    1.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2633    2.4211    2.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9288    1.8268    2.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0792   -3.2078   -2.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4463   -2.5154   -0.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9035   -1.6422   -2.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4220   -2.3146   -1.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9848   -2.1454   -3.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  1 32  1  0  0  0  0
  2 28  1  0  0  0  0
  2 39  1  0  0  0  0
  3 29  1  0  0  0  0
  3 40  1  0  0  0  0
  4 32  1  0  0  0  0
  4 37  1  0  0  0  0
  5 28  2  0  0  0  0
  6 34  1  0  0  0  0
  6 67  1  0  0  0  0
  7 35  1  0  0  0  0
  7 68  1  0  0  0  0
  8 36  1  0  0  0  0
  8 75  1  0  0  0  0
  9 38  1  0  0  0  0
  9 76  1  0  0  0  0
 10 38  2  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 11 19  1  0  0  0  0
 12 18  1  0  0  0  0
 12 25  1  0  0  0  0
 12 54  1  0  0  0  0
 13 16  1  0  0  0  0
 13 18  1  0  0  0  0
 13 41  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 22  1  0  0  0  0
 14 42  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 21  1  0  0  0  0
 20 24  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 26  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  2  0  0  0  0
 24 25  2  0  0  0  0
 24 27  1  0  0  0  0
 25 30  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
 26 57  1  0  0  0  0
 27 31  2  0  0  0  0
 29 58  1  0  0  0  0
 30 33  2  0  0  0  0
 30 59  1  0  0  0  0
 31 33  1  0  0  0  0
 31 60  1  0  0  0  0
 32 34  1  0  0  0  0
 32 61  1  0  0  0  0
 33 62  1  0  0  0  0
 34 35  1  0  0  0  0
 34 63  1  0  0  0  0
 35 36  1  0  0  0  0
 35 64  1  0  0  0  0
 36 37  1  0  0  0  0
 36 65  1  0  0  0  0
 37 38  1  0  0  0  0
 37 66  1  0  0  0  0
 39 69  1  0  0  0  0
 39 70  1  0  0  0  0
 39 71  1  0  0  0  0
 40 72  1  0  0  0  0
 40 73  1  0  0  0  0
 40 74  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-05, 2427👍, 0💬