Molecule FYI-1004416

A

Molecule Summary:

ID: FYI-1004416
Names:
InChIKey: KXBBMPIYFWYLLN-HMOPXULVSA-N
SMILES: CC[C@@H]4CN3CCC2(O)C(=Nc1cccc(OC)c12)[C@@H]3CC4[C@H](CO[C@H]5O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]5O)C(=O)OC

Received at FYIcenter.com on: 2023-09-05

Molecule ID: FYI-1004416 Edit

Molecule Structure InChIKey: KXBBMPIYFWYLLN-HMOPXULVSA-N

Molecule Structure SMILES String: CC[C@@H]4CN3CCC2(O)C(=Nc1cccc(OC)c12)[C@@H]3CC4[C@H](CO[C@H]5O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]5O)C(=O)OC

Download SDF Download SVG Structure in 2D SDF:

FYI-1004416
FYIcenter.com

 41 45  0  0  1  0  0  0  0  0999 V2000
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    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
    3.6373    5.6000    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
    4.8498    3.5000    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
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    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
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2085   11.1924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   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    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.8000    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
    7.3937    7.9674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6089    9.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1783   10.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3555   11.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9631   11.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1402   12.6442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7478   12.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937   10.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  6  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  6  0  0  0
  7  6  1  0  0  0  0
  8  7  1  1  0  0  0
  9  8  1  0  0  0  0
 10  3  1  0  0  0  0
  9 11  1  6  0  0  0
 10 12  1  0  0  0  0
 13  8  1  0  0  0  0
 14 13  1  0  0  0  0
 30 12  1  6  0  0  0
 14 16  1  1  0  0  0
 17 16  1  0  0  0  0
 18 16  2  0  0  0  0
 19 14  1  0  0  0  0
 19 20  1  6  0  0  0
 12 15  1  0  0  0  0
 22 19  1  0  0  0  0
 22  9  1  0  0  0  0
 15 21  1  0  0  0  0
 22 24  1  1  0  0  0
 25  5  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 25  2  0  0  0  0
 29  4  1  0  0  0  0
 30 29  1  0  0  0  0
 21 31  1  0  0  0  0
 32 30  1  0  0  0  0
 33 32  2  0  0  0  0
 34 33  1  0  0  0  0
 35 34  2  0  0  0  0
 36 35  1  0  0  0  0
 37 36  2  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 38  2  0  0  0  0
 41 34  1  0  0  0  0
 31 41  1  0  0  0  0
 31 32  1  0  0  0  0
 23 31  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004416-3D
FYIcenter.com

 79 83  0  0  1  0  0  0  0  0999 V2000
    8.7408   -8.7054   -1.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3445   -8.2586   -1.7407 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9587   -6.8459   -1.2508 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9749   -6.8042    0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6496   -7.0617    0.9867 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.6331   -6.7532    2.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1861   -6.7665    3.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1284   -5.8965    2.2905 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0044   -6.6617    1.9118 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9115   -5.3317    1.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1210   -4.0544    1.1114 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4472   -3.5676    2.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4283   -2.2112    2.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4666   -1.7585    3.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5786   -2.6845    3.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7000   -4.0826    3.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6381   -4.7742    4.2011 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9358   -5.9940    4.8522 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7070   -4.5555    2.8819 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7737   -6.1537    0.2537 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3867   -6.7204   -1.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5841   -6.3818   -2.0115 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.5435   -4.8484   -2.4301 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2485   -4.2907   -3.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9411   -4.8342   -4.3747 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6926   -4.3406   -4.9120 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7732   -2.9295   -5.1604 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5292   -2.3620   -5.6383 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7505   -0.8525   -5.7822 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8925   -0.0359   -6.0778 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0312   -0.4899   -5.4990 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1171   -2.9796   -6.9808 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1521   -2.4948   -7.4270 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0660   -4.5084   -6.8332 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7576   -5.1413   -8.0808 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3631   -5.0807   -6.2332 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2246   -6.4902   -6.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7252   -4.4768   -3.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2003   -5.1721   -4.1787 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2253   -3.2715   -2.8912 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4437   -2.8971   -3.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9926   -9.6538   -1.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8148   -8.8740   -0.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4976   -7.9667   -1.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6049   -8.9886   -1.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3258   -8.2665   -2.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7588   -6.1683   -1.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3345   -5.8033    0.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7079   -7.4936    0.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0925   -5.7770    2.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2396   -7.5023    2.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2520   -6.4547    4.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8600   -7.8164    3.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2844   -7.5805    1.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1009   -1.5459    1.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3567   -0.6942    3.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7396   -2.3000    4.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1556   -6.1453    5.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9002   -5.9715    5.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8762   -6.8256    4.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4297   -5.3187    0.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4370   -6.3248   -1.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2620   -7.8110   -1.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4858   -6.9575   -2.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -4.2503   -1.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3934   -4.4455   -2.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3610   -3.2051   -3.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9034   -4.5451   -4.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7578   -2.4947   -4.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5321   -1.2983   -5.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8383   -2.7120   -7.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8728   -3.0487   -7.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2233   -4.7751   -6.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4078   -4.8567   -8.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838   -4.9569   -6.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2922   -6.7419   -6.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8266   -2.0064   -3.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2610   -2.6562   -4.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1915   -3.6911   -3.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  2 45  1  0  0  0  0
  2 46  1  0  0  0  0
  3  4  1  0  0  0  0
  3 22  1  0  0  0  0
  3  2  1  0  0  0  0
  3 47  1  6  0  0  0
  4  5  1  0  0  0  0
  4 48  1  0  0  0  0
  4 49  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 50  1  0  0  0  0
  6 51  1  0  0  0  0
  7  8  1  0  0  0  0
  7 52  1  0  0  0  0
  7 53  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  9 54  1  0  0  0  0
 10 11  2  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  2  0  0  0  0
 13 14  2  0  0  0  0
 13 55  1  0  0  0  0
 14 15  1  0  0  0  0
 14 56  1  0  0  0  0
 15 16  2  0  0  0  0
 15 57  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 18 58  1  0  0  0  0
 18 59  1  0  0  0  0
 18 60  1  0  0  0  0
 20 21  1  0  0  0  0
 20 61  1  6  0  0  0
 21 22  1  0  0  0  0
 21 62  1  0  0  0  0
 21 63  1  0  0  0  0
 22 64  1  0  0  0  0
 23 38  1  0  0  0  0
 23 24  1  0  0  0  0
 23 22  1  0  0  0  0
 23 65  1  1  0  0  0
 24 25  1  0  0  0  0
 24 66  1  0  0  0  0
 24 67  1  0  0  0  0
 26 27  1  0  0  0  0
 26 36  1  0  0  0  0
 26 25  1  0  0  0  0
 26 68  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 32  1  0  0  0  0
 28 69  1  1  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 70  1  0  0  0  0
 32 34  1  0  0  0  0
 32 33  1  0  0  0  0
 32 71  1  6  0  0  0
 33 72  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 73  1  1  0  0  0
 35 74  1  0  0  0  0
 36 37  1  0  0  0  0
 36 75  1  6  0  0  0
 37 76  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 77  1  0  0  0  0
 41 78  1  0  0  0  0
 41 79  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-16, 3823👍, 0💬