Molecule FYI-1004258

A

Molecule Summary:

ID: FYI-1004258
Names:
InChIKey: AOJJSUZBOXZQNB-TZSSRYMLSA-O
SMILES: COc4cccc5c(=O)c3c(O)c2C[C@@](O)(C(=O)CO)C[C@H](O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1)c2c(O)c3c(=O)c45

Received at FYIcenter.com on: 2023-08-23

Molecule ID: FYI-1004258 Edit

Molecule Structure InChIKey: AOJJSUZBOXZQNB-TZSSRYMLSA-O

Molecule Structure SMILES String: COc4cccc5c(=O)c3c(O)c2C[C@@](O)(C(=O)CO)C[C@H](O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1)c2c(O)c3c(=O)c45

Download SDF Download SVG Structure in 2D SDF:

FYI-1004258
FYIcenter.com

 39 43  0  0  1  0  0  0  0  0999 V2000
    9.6995   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.9000    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
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    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    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.1244    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  3  2  1  0  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  2  1  0  0  0  0
  6  8  1  6  0  0  0
  9  8  1  6  0  0  0
 10  9  1  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  9  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 18 13  1  0  0  0  0
 19 18  1  0  0  0  0
 20 17  1  0  0  0  0
 21 20  2  0  0  0  0
 22 20  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 24 16  1  0  0  0  0
 25 24  2  0  0  0  0
 26 23  1  0  0  0  0
 27 26  2  0  0  0  0
 28 27  1  0  0  0  0
 29 28  2  0  0  0  0
 29 22  1  0  0  0  0
 30 26  1  0  0  0  0
 31 30  1  0  0  0  0
 32 15  1  0  0  0  0
 33 11  1  0  0  0  0
 34 33  2  0  0  0  0
 35 33  1  0  0  0  0
 36 35  1  0  0  0  0
 11 37  1  6  0  0  0
  4 38  1  1  0  0  0
  3 39  1  1  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004258-3D
FYIcenter.com

 69 73  0     1  0  0  0  0  0999 V2000
    2.0430    0.9391   -0.1951 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2391    1.5317   -0.8675 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9666   -1.3858    1.1465 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5671    3.7431    0.4074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6737    1.5392   -1.4333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3727   -3.3853    0.9592 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3005   -4.3752   -0.1472 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9090   -3.8381   -0.5025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1467    1.9331   -1.1386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8201   -2.8323    1.1817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6348    2.4976   -0.9010 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2425    4.6082    1.8323 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.5877   -0.0453   -1.1212 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5856   -2.1032   -0.0208 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6163   -1.1755   -1.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3318    3.2523    1.2332 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2009   -2.7344    0.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2310   -0.5199   -0.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8617    1.9138   -0.8353 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6800    3.2684   -0.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0561   -1.7658   -0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7911    2.8007    1.1481 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8530    1.4451    0.4265 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8785    0.3252   -0.8371 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6151   -3.1864   -0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2278   -2.1545    0.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1519   -0.0663   -0.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3269   -1.3073    0.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2850    0.9646    0.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0464   -2.7296   -0.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3005    0.8421   -0.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6650   -1.7382    0.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6378    0.4158   -0.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8138   -0.8296    0.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7339    1.2688   -0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0863   -1.2224    0.8946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0002    0.8739    0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1759   -0.3691    0.7194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3629    3.6014   -0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4610    0.3779   -2.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4008   -1.7665   -2.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6053   -0.7378   -1.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7730    2.5905    1.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1340   -3.1741    1.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0480   -3.5380   -0.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5491    2.0581   -1.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6123    3.5001   -0.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1340    4.0528   -0.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2305    2.7244    2.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3258    0.6939    1.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6439    4.6260    2.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2660    4.9224    1.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7482    5.3067    1.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8469    1.6458   -0.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2906   -0.0066   -0.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8140    0.8666    1.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8544   -1.9694    1.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3624   -2.1572    0.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1438   -2.1322   -1.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3040    3.6915   -0.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4395    2.1195   -1.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3056   -3.6426    0.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2495   -2.1862    1.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8142   -3.4913   -0.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8572    1.5294   -0.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1629   -0.6743    1.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0737    4.4555   -0.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5475    3.3801    0.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2649    3.8655    0.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 19  1  0  0  0  0
  2 19  1  0  0  0  0
  2 23  1  0  0  0  0
  3 14  1  0  0  0  0
  3 57  1  0  0  0  0
  4 22  1  0  0  0  0
  4 60  1  0  0  0  0
  5 24  1  0  0  0  0
  5 61  1  0  0  0  0
  6 26  1  0  0  0  0
  6 62  1  0  0  0  0
  7 25  2  0  0  0  0
  8 30  1  0  0  0  0
  8 64  1  0  0  0  0
  9 31  2  0  0  0  0
 10 32  2  0  0  0  0
 11 35  1  0  0  0  0
 11 39  1  0  0  0  0
 12 16  1  0  0  0  0
 12 51  1  0  0  0  0
 12 52  1  0  0  0  0
 12 53  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 13 40  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 25  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 20  1  0  0  0  0
 16 22  1  0  0  0  0
 16 43  1  0  0  0  0
 17 21  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 21  2  0  0  0  0
 18 24  1  0  0  0  0
 19 20  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 22 49  1  0  0  0  0
 23 29  1  0  0  0  0
 23 50  1  0  0  0  0
 24 27  2  0  0  0  0
 25 30  1  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
 29 54  1  0  0  0  0
 29 55  1  0  0  0  0
 29 56  1  0  0  0  0
 30 58  1  0  0  0  0
 30 59  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 37  2  0  0  0  0
 36 38  2  0  0  0  0
 36 63  1  0  0  0  0
 37 38  1  0  0  0  0
 37 65  1  0  0  0  0
 38 66  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

2023-09-16, 1875👍, 0💬