Molecule FYI-1003456

A

Molecule Summary:

ID: FYI-1003456
Names:
InChIKey: VXTSDGOABSRKIR-BLFKHSGCSA-N
SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2[C@H]4CO[C@H]3OC[C@@H]2[C@H]3C4)S(=O)(=O)c7ccc6nc(NC5CC5)sc6c7

Received at FYIcenter.com on: 2023-06-20

Molecule ID: FYI-1003456 Edit

Molecule Structure InChIKey: VXTSDGOABSRKIR-BLFKHSGCSA-N

Molecule Structure SMILES String: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2[C@H]4CO[C@H]3OC[C@@H]2[C@H]3C4)S(=O)(=O)c7ccc6nc(NC5CC5)sc6c7

Download SDF Download SVG Structure in 2D SDF:

FYI-1003456
FYIcenter.com

 46 52  0  0  1  0  0  0  0  0999 V2000
   12.8935    3.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7099    4.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5263    3.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7099    5.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5263    6.2923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3426    5.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1588    6.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9752    5.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7915    6.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7915    7.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6079    8.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6079    9.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7915   10.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9752    9.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9752    8.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9752    4.2421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7915    3.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7915    2.1919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6079    4.2421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4241    3.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1755    4.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    3.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9443    1.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2813    2.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9647    1.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0501    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8014    0.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0417    1.6840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1588    7.6591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5263    7.6591    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.1595    7.6591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8429    8.8428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7099    8.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7099    9.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8935   10.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0773    9.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0773    8.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8935    7.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3772    7.9202    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.1806    9.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3772   10.1317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5474    9.0259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2308   10.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4144   10.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2308   11.5764    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  0  0  0  0
  4  2  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
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 15 10  1  0  0  0  0
  8 16  1  1  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 17  1  0  0  0  0
 20 19  1  6  0  0  0
 21 20  1  0  0  0  0
 21 22  1  1  0  0  0
 23 22  1  6  0  0  0
 24 23  1  0  0  0  0
 24 20  1  0  0  0  0
 24 25  1  6  0  0  0
 26 25  1  0  0  0  0
 27 26  1  6  0  0  0
 27 23  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 29 21  1  0  0  0  0
  7 30  1  6  0  0  0
 31  5  1  0  0  0  0
 32 31  2  0  0  0  0
 33 31  2  0  0  0  0
 34 31  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  2  0  0  0  0
 39 34  1  0  0  0  0
 40 38  1  0  0  0  0
 41 40  1  0  0  0  0
 42 41  2  0  0  0  0
 42 37  1  0  0  0  0
 43 41  1  0  0  0  0
 44 43  1  0  0  0  0
 45 44  1  0  0  0  0
 46 45  1  0  0  0  0
 46 44  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003456-3D
FYIcenter.com

 88 94  0     1  0  0  0  0  0999 V2000
    2.7900    3.0725    0.9756 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3945   -2.2556    0.7309 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7351   -3.2523   -1.1890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1115   -2.5959   -3.4321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9225   -0.0176   -0.9057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4095    1.2755    0.9288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4793    3.5292    0.1439 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2633    2.6671    2.2658 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5580    4.2996    0.8720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2186    0.7691    0.3574 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5118    3.0913   -0.1843 N   0  0  2  0  0  0  0  0  0  0  0  0
    6.2257   -3.7523   -0.4758 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1948   -1.4335   -0.9231 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7449   -2.0122   -1.6818 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9823   -1.3612   -0.5297 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5906   -0.2788   -2.7006 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2998   -0.1442   -1.1900 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9912   -0.8844   -2.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7163   -3.0249   -2.2113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0897   -2.4801   -0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6331   -1.2479   -3.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5879    0.7295    0.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5547    1.4759    1.4284 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6645    2.6063    0.8666 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7867    0.4577    2.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3695   -4.1224   -1.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7935   -3.9978   -0.8885 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1889   -5.3554   -1.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4403    2.0766   -0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6697   -0.3706    3.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8721    3.3416   -1.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7620    4.0925   -2.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7239   -2.4987   -0.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9647    0.0733    4.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1912   -1.5808    2.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8214    1.7565    0.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4256   -0.5713    0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5940    0.4538    0.8428 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4607   -0.3196   -0.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4612    5.4551   -1.7236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0698    4.2406   -3.8401 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8450    2.0312   -0.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7811   -0.6929    5.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0076   -2.3471    3.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6690    1.0057   -0.9816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3025   -1.9032    4.8568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6579   -2.5077   -1.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6452   -1.0099    0.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5456    0.7040   -3.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8369    0.7593   -0.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7287   -0.1710   -2.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3273   -1.2388   -3.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2041   -3.9824   -2.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1872   -2.1434    0.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6383   -3.1397    0.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5446   -0.9490   -4.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6203   -1.2331   -3.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6511    0.2618   -0.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3273    1.9565    2.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2393    3.1624    1.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1899   -0.2220    1.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0631    0.9891    2.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1643   -3.8901   -2.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5299   -3.6587   -1.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9758   -3.6762    0.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5194   -5.9316   -1.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9665   -5.9447   -0.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0286    1.8006   -1.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8859    1.1609    0.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7818   -4.5098    0.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9128    3.0409   -0.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7848    3.9461   -1.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0871    2.3871   -2.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1658    3.5120   -2.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5665    1.0156    4.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9652   -1.9402    1.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7990    0.2250    1.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3303    6.1180   -1.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3751    5.9407   -2.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1961    5.3742   -0.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9780    4.8320   -3.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2456    4.7376   -4.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2185    3.2601   -4.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0254    3.0418   -0.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0114   -0.3470    6.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4136   -3.2893    3.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4653    1.2311   -1.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9384   -2.4998    5.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  1  9  2  0  0  0  0
  1 11  1  0  0  0  0
  1 36  1  0  0  0  0
  2 33  1  0  0  0  0
  2 37  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4 19  1  0  0  0  0
  4 21  1  0  0  0  0
  5 17  1  0  0  0  0
  5 22  1  0  0  0  0
  6 22  2  0  0  0  0
  7 24  1  0  0  0  0
  7 71  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 58  1  0  0  0  0
 11 29  1  0  0  0  0
 11 31  1  0  0  0  0
 12 26  1  0  0  0  0
 12 33  1  0  0  0  0
 12 70  1  0  0  0  0
 13 33  2  0  0  0  0
 13 39  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 47  1  0  0  0  0
 15 17  1  0  0  0  0
 15 20  1  0  0  0  0
 15 48  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 21  1  0  0  0  0
 16 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 59  1  0  0  0  0
 24 29  1  0  0  0  0
 24 60  1  0  0  0  0
 25 30  1  0  0  0  0
 25 61  1  0  0  0  0
 25 62  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 63  1  0  0  0  0
 27 28  1  0  0  0  0
 27 64  1  0  0  0  0
 27 65  1  0  0  0  0
 28 66  1  0  0  0  0
 28 67  1  0  0  0  0
 29 68  1  0  0  0  0
 29 69  1  0  0  0  0
 30 34  2  0  0  0  0
 30 35  1  0  0  0  0
 31 32  1  0  0  0  0
 31 72  1  0  0  0  0
 31 73  1  0  0  0  0
 32 40  1  0  0  0  0
 32 41  1  0  0  0  0
 32 74  1  0  0  0  0
 34 43  1  0  0  0  0
 34 75  1  0  0  0  0
 35 44  2  0  0  0  0
 35 76  1  0  0  0  0
 36 38  2  0  0  0  0
 36 42  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 38 77  1  0  0  0  0
 39 45  1  0  0  0  0
 40 78  1  0  0  0  0
 40 79  1  0  0  0  0
 40 80  1  0  0  0  0
 41 81  1  0  0  0  0
 41 82  1  0  0  0  0
 41 83  1  0  0  0  0
 42 45  2  0  0  0  0
 42 84  1  0  0  0  0
 43 46  2  0  0  0  0
 43 85  1  0  0  0  0
 44 46  1  0  0  0  0
 44 86  1  0  0  0  0
 45 87  1  0  0  0  0
 46 88  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-07-08, 2926👍, 0💬