Molecule FYI-1005400

A

Molecule Summary:

ID: FYI-1005400
Names:
InChIKey: XDXDZDZNSLXDNA-UHFFFAOYSA-N
SMILES: CC(=O)C5(O)Cc3c(O)c2c(=O)c1ccccc1c(=O)c2c(O)c3C(OC4CC(N)C(O)C(C)O4)C5

Received at FYIcenter.com on: 2023-10-27

Molecule ID: FYI-1005400 Edit

Molecule Structure InChIKey: XDXDZDZNSLXDNA-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(=O)C5(O)Cc3c(O)c2c(=O)c1ccccc1c(=O)c2c(O)c3C(OC4CC(N)C(O)C(C)O4)C5

Download SDF Download SVG Structure in 2D SDF:

FYI-1005400
FYIcenter.com

 36 40  0  0  0  0  0  0  0  0999 V2000
    3.6373   13.2999    0.0000 C   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
    6.0621   13.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   12.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   11.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   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
    6.0621    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   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    2.8000    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    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   13.2999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621   14.6999    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
  7  2  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  1  0  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
 25 24  2  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 27 22  1  0  0  0  0
 28 27  1  0  0  0  0
 28 16  1  0  0  0  0
 29 28  2  0  0  0  0
 30 15  1  0  0  0  0
 31 11  1  0  0  0  0
 32 31  2  0  0  0  0
 33 31  1  0  0  0  0
 34 11  1  0  0  0  0
 35  4  1  0  0  0  0
 36  3  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005400-3D
FYIcenter.com

 63 67  0  0  1  0  0  0  0  0999 V2000
    0.9270    0.1729   -0.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3879    0.3211   -0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8420   -0.1326    1.0169 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2611    1.1004   -1.0660 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4735    1.6991   -2.1050 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0511    2.1805   -0.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2594    1.6638    0.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8139    2.5309    1.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2620    3.7750    1.5261 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8444    2.1236    2.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4639    3.0837    3.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2074    4.2858    3.1495 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4789    2.6114    4.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0499    3.5218    5.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0344    3.0991    5.9082 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4405    1.7669    5.8991 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8677    0.8565    4.9995 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8846    1.2814    4.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2987    0.3344    3.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6448   -0.8411    3.1178 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2869    0.8000    2.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7488   -0.0839    1.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1181   -1.4082    1.1179 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7790    0.3440    0.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1343   -0.6100   -0.8253 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0423   -1.3646   -1.6700 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4112   -2.5098   -2.2974 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4535   -3.4928   -2.8426 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1432   -2.9134   -4.0852 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.1320   -3.8529   -4.6288 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0949   -2.5231   -5.1526 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4067   -3.6910   -5.6356 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1090   -1.5496   -4.4953 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0090   -1.0930   -5.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4934   -2.1911   -3.3612 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2743    0.2275   -1.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4641   -0.4263    0.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7821   -0.3271   -1.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4625    1.1625   -0.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9135    2.3914   -1.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3672    2.6991    0.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3993    2.9287   -1.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1032    4.1800    0.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7323    4.5646    5.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4801    3.8062    6.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2076    1.4372    6.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1981   -0.1802    5.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7397   -1.5801    1.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5262   -1.3272   -0.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8295   -3.0442   -1.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9420   -4.4276   -3.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1893   -3.7334   -2.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6835   -2.0060   -3.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6561   -4.7142   -4.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8106   -4.0950   -3.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5795   -2.0514   -6.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7152   -3.9054   -4.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6443   -0.6556   -4.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4278   -1.9340   -5.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4317   -0.5383   -6.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2979   -0.4374   -4.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7364   -0.3637   -2.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9488    0.8578   -2.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  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  6  1  0  0  0  0
  4 36  1  0  0  0  0
  5 40  1  0  0  0  0
  6  7  1  0  0  0  0
  6 41  1  0  0  0  0
  6 42  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 43  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  2  0  0  0  0
 14 44  1  0  0  0  0
 15 16  1  0  0  0  0
 15 45  1  0  0  0  0
 16 17  2  0  0  0  0
 16 46  1  0  0  0  0
 17 18  1  0  0  0  0
 17 47  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 48  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 36  1  0  0  0  0
 25 49  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 35  1  0  0  0  0
 27 50  1  0  0  0  0
 28 29  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 53  1  0  0  0  0
 30 54  1  0  0  0  0
 30 55  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 56  1  0  0  0  0
 32 57  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 58  1  0  0  0  0
 34 59  1  0  0  0  0
 34 60  1  0  0  0  0
 34 61  1  0  0  0  0
 36 62  1  0  0  0  0
 36 63  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-11-02, 2362👍, 0💬