Molecule FYI-1005931

A

Molecule Summary:

ID: FYI-1005931
Names:
InChIKey: PIJXCSUPSNFXNE-UHFFFAOYSA-N
SMILES: CC(=O)NC1C(O)C(O)C(CO)OC1OC2C(CO)OC(O)C(NC(C)=O)C2OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)O)C(N)=O

Received at FYIcenter.com on: 2023-11-22

Molecule ID: FYI-1005931 Edit

Molecule Structure InChIKey: PIJXCSUPSNFXNE-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(=O)NC1C(O)C(O)C(CO)OC1OC2C(CO)OC(O)C(NC(C)=O)C2OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)O)C(N)=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1005931
FYIcenter.com

 48 49  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.8999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   12.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   13.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   14.6999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   16.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   16.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   18.1999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   16.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   16.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   18.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125   18.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   18.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125   20.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   14.6999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   10.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    9.7999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120   10.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120   11.8999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    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  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
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
  9  4  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 12  7  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
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 20 15  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  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 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 29  2  0  0  0  0
 32 28  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 34  2  0  0  0  0
 37 26  2  0  0  0  0
 38 25  1  0  0  0  0
 39 23  2  0  0  0  0
 40 22  1  0  0  0  0
 41 19  1  0  0  0  0
 42 41  1  0  0  0  0
 43 42  1  0  0  0  0
 44 42  2  0  0  0  0
 45 18  1  0  0  0  0
 46 16  1  0  0  0  0
 47 46  1  0  0  0  0
 48  2  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005931-3D
FYIcenter.com

 93 94  0  0  1  0  0  0  0  0999 V2000
    4.5021    5.5845   -1.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0104    4.4387   -2.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6919    4.5892   -3.3764 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9559    3.2199   -1.5591 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4683    2.0045   -2.2465 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.9400    2.1146   -2.5528 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.5217    1.1131   -3.4967 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1051    2.0661   -1.2556 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.2945    2.0445   -1.5220 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5440    0.9545   -0.2770 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.9629   -0.4574   -0.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4534   -0.4998   -0.4581 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9739    0.9063   -0.1671 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6606    0.7008   -1.4070 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.0301    0.2981   -1.1694 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1547   -1.1038   -0.7449 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6708   -1.2835    0.7169 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3388   -2.7329    1.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8842   -2.7880    2.4457 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5268   -0.6501    1.6757 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9231   -0.8419    1.5578 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2830   -2.0562    2.2189 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5038   -0.7467    0.1236 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.9419   -1.0859    0.1513 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8840   -0.0990    0.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3142   -0.5751    0.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6033    1.0897    0.4190 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6459   -1.6117   -0.8313 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0553   -1.6442   -2.2162 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3506   -2.1974   -2.5085 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.5334   -3.6393   -2.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6461   -2.1860   -4.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7888   -2.0804   -4.4566 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5556   -2.4017   -4.8141 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6570   -2.4062   -6.2635 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.9171   -3.8130   -6.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3452   -1.8383   -6.8250 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2794   -1.9208   -6.2143 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4570   -1.2316   -8.0522 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3085   -0.6452   -8.7454 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.0937    0.8087   -8.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2818    1.7163   -8.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9871    3.1301   -8.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4282    3.9215   -8.9866 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3698    3.4407   -6.9929 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5248   -0.7902  -10.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5540   -0.2752  -11.0734 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5071   -1.3502  -10.7488 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3263    6.5291   -1.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5781    5.4786   -1.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9730    5.6238   -0.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1070    3.1763   -0.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0310    1.9171   -3.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7157    3.0620   -3.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3706    0.2583   -3.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2904    3.0149   -0.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4729    1.3389   -2.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1774    1.2670    0.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3432   -1.1362    0.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2787   -0.8955   -1.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7476   -0.1641    0.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2037   -0.1232   -1.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5523   -1.7077   -1.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7267   -0.7740    0.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1847   -3.4160    1.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5315   -3.1131    0.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4489   -2.1734    2.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3884   -0.0494    2.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0387   -2.8102    1.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4204    0.2872   -0.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2102   -2.0232    0.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3856   -1.6592    0.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8622   -0.0975    1.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7703   -0.2970   -0.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6593   -2.6536   -0.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1223   -1.5431   -2.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6310   -4.2361   -2.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7466   -3.6735   -0.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3702   -4.1359   -2.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6299   -2.3453   -4.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4815   -1.7464   -6.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0942   -4.4878   -6.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8329   -4.2281   -6.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0230   -3.8204   -7.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3384   -1.2544   -8.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4217   -1.2352   -8.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9042    0.8464   -7.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1896    1.2117   -8.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4939    1.7098   -9.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1978    1.3760   -8.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7607    2.7031   -6.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8284    0.3503  -10.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7092   -0.3259  -12.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 52  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 53  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 54  1  0  0  0  0
  7 55  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 56  1  0  0  0  0
  9 57  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 58  1  0  0  0  0
 11 12  1  0  0  0  0
 11 59  1  0  0  0  0
 11 60  1  0  0  0  0
 12 61  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 62  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 16 63  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 64  1  0  0  0  0
 18 19  1  0  0  0  0
 18 65  1  0  0  0  0
 18 66  1  0  0  0  0
 19 67  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 68  1  0  0  0  0
 22 69  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 23 70  1  0  0  0  0
 24 25  1  0  0  0  0
 24 71  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 72  1  0  0  0  0
 26 73  1  0  0  0  0
 26 74  1  0  0  0  0
 28 29  1  0  0  0  0
 28 75  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 76  1  0  0  0  0
 31 77  1  0  0  0  0
 31 78  1  0  0  0  0
 31 79  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 80  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 81  1  0  0  0  0
 36 82  1  0  0  0  0
 36 83  1  0  0  0  0
 36 84  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
 39 85  1  0  0  0  0
 40 41  1  0  0  0  0
 40 46  1  0  0  0  0
 40 86  1  0  0  0  0
 41 42  1  0  0  0  0
 41 87  1  0  0  0  0
 41 88  1  0  0  0  0
 42 43  1  0  0  0  0
 42 89  1  0  0  0  0
 42 90  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 91  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
 47 92  1  0  0  0  0
 47 93  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-11-25, 1097👍, 0💬