Molecule FYI-1004387

A

Molecule Summary:

ID: FYI-1004387
Names:
InChIKey: PRYHOGCYPICMAJ-IIXJGKCMSA-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: 2023-09-04

Molecule ID: FYI-1004387 Edit

Molecule Structure InChIKey: PRYHOGCYPICMAJ-IIXJGKCMSA-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-1004387
FYIcenter.com

 40 44  0  0  1  0  0  0  0  0999 V2000
   11.8866    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6742    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4618    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4618    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2493    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2493    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4618    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6742    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8866    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4618    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0369    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8244    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6120    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0369    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0369    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2493    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2493    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0369    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4930    5.8674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8244    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4930    8.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9235    9.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7464   10.5443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770   11.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9999   12.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6701    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3922   12.8095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7846   11.9696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152   13.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229   13.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2534   14.6738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.2623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2777    7.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0381   14.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4687   15.6601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7083    8.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4305   14.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5312    9.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2534   15.3675    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  3  1  0  0  0  0
  5  6  1  1  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  7  2  0  0  0  0
 11  6  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14  5  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  6  0  0  0
 16  4  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 21 20  2  0  0  0  0
 21 18  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  1  0  0  0
 26 25  1  0  0  0  0
 19 27  1  0  0  0  0
 26 28  1  6  0  0  0
 29 25  1  0  0  0  0
 30 29  1  0  0  0  0
 30 31  1  1  0  0  0
 32 31  1  0  0  0  0
 33 31  2  0  0  0  0
 27 22  1  0  0  0  0
 35 30  1  0  0  0  0
 35 36  1  6  0  0  0
 27 34  2  0  0  0  0
 38 35  1  0  0  0  0
 38 26  1  0  0  0  0
 34 37  1  0  0  0  0
 38 40  1  1  0  0  0
 39 23  1  0  0  0  0
 37 39  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004387-3D
FYIcenter.com

 76 80  0  0  1  0  0  0  0  0999 V2000
   -9.6786    0.7286   -5.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4268    0.3420   -6.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9430    0.4621   -6.9491 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4153    1.8822   -6.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0457    2.1039   -7.1487 N   0  0  3  0  0  0  0  0  0  0  0  0
   -5.7156    3.5480   -7.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1901    3.7580   -7.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5296    2.8727   -8.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2209    1.8611   -8.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3677    1.2912   -9.5894 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1147    1.8685   -9.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9307    1.5989  -10.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2044    2.3249   -9.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1576    3.3048   -8.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0388    3.6033   -8.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1673    4.5428   -7.1658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2857    5.6629   -7.2256 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4902    6.3803   -8.4452 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4175    7.4792   -8.6233 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0621    8.0811   -9.9826 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6409    9.0150  -10.5101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9664    7.4310  -10.5936 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2627    8.5059   -7.4939 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2469    9.5384   -7.5705 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3747    7.7958   -6.1304 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1610    8.6979   -5.0408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5751    6.5924   -6.0294 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3925    5.8984   -4.7877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1872    2.8549   -8.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6925    1.5949   -8.4957 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1337    0.1416   -8.6737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6493   -0.0590   -8.3856 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6121    0.3801   -9.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3320   -0.4929  -10.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3085   -1.8572  -10.0973 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3192   -2.4882  -10.8908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8357    1.8301   -9.8190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2075    2.7485   -9.3237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8345    2.0453  -10.7166 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0373    3.4318  -11.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7038    0.4797   -4.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5529    1.8046   -4.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9958    0.2011   -4.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0515    0.9793   -7.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7609   -0.6913   -6.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3799   -0.1967   -6.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4128    2.0551   -5.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1116    2.6245   -7.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1358    3.9980   -6.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1599    4.0885   -7.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8059    3.5173   -6.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9682    4.8112   -7.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6057    0.5618  -10.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8876    0.8404  -10.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1455    2.1247  -10.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0841    3.8111   -8.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7506    5.3124   -7.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4399    7.0922   -8.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2549    6.6803  -10.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7130    9.0022   -7.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0955    9.2240   -7.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4058    7.4460   -5.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6433    9.2197   -5.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6170    6.9353   -6.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4077    6.2349   -4.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1528    2.1830   -9.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5604   -0.4926   -7.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8904   -0.2253   -9.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7658   -1.1516   -8.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0059   -0.1757  -11.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2518   -3.5703  -10.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1673   -2.2753  -11.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3188   -2.1611  -10.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0389    3.5502  -11.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2991    3.7591  -11.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9745    4.0561  -10.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  2 44  1  0  0  0  0
  2 45  1  0  0  0  0
  3  4  1  0  0  0  0
  3 32  1  0  0  0  0
  3  2  1  0  0  0  0
  3 46  1  1  0  0  0
  4  5  1  0  0  0  0
  4 47  1  0  0  0  0
  4 48  1  0  0  0  0
  5  6  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  1  0  0  0  0
  6 49  1  0  0  0  0
  6 50  1  0  0  0  0
  7  8  1  0  0  0  0
  7 51  1  0  0  0  0
  7 52  1  0  0  0  0
  8  9  2  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 53  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  2  0  0  0  0
 12 13  2  0  0  0  0
 12 54  1  0  0  0  0
 13 14  1  0  0  0  0
 13 55  1  0  0  0  0
 14 15  2  0  0  0  0
 14 56  1  0  0  0  0
 15 16  1  0  0  0  0
 15 29  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
 17 16  1  0  0  0  0
 17 57  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 19 58  1  6  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 59  1  0  0  0  0
 23 25  1  0  0  0  0
 23 24  1  0  0  0  0
 23 60  1  6  0  0  0
 24 61  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 62  1  1  0  0  0
 26 63  1  0  0  0  0
 27 28  1  0  0  0  0
 27 64  1  6  0  0  0
 28 65  1  0  0  0  0
 30 31  1  0  0  0  0
 30 66  1  6  0  0  0
 31 32  1  0  0  0  0
 31 67  1  0  0  0  0
 31 68  1  0  0  0  0
 32 33  1  0  0  0  0
 32 69  1  1  0  0  0
 33 34  2  0  0  0  0
 33 37  1  0  0  0  0
 34 35  1  0  0  0  0
 34 70  1  0  0  0  0
 35 36  1  0  0  0  0
 36 71  1  0  0  0  0
 36 72  1  0  0  0  0
 36 73  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 74  1  0  0  0  0
 40 75  1  0  0  0  0
 40 76  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-16, 2234👍, 0💬