Molecule FYI-1001798

A

Molecule Summary:

ID: FYI-1001798
SMILES: C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N2C[C@H](O)C[C@H]2C(=O)NC(Cc3ccc(O)cc3)C(=O)NC(C(=O)O)[C@@H](C)CC

Received at FYIcenter.com on: 2022-12-12

Molecule ID: FYI-1001798 Edit

Molecule Structure SMILES String: C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N2C[C@H](O)C[C@H]2C(=O)NC(Cc3ccc(O)cc3)C(=O)NC(C(=O)O)[C@@H](C)CC

Download SDF Download SVG Structure in 2D SDF:

FYI-1001798
FYIcenter.com

 44 45  0  0  1  0  0  0  0  0999 V2000
   11.3405    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3001    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0494    2.3062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0898    3.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4213    2.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7124    1.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6720    0.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0439    1.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7988    4.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8391    5.5491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4673    5.0450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1761    6.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2165    7.3511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8447    6.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8043    5.9102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5536    8.2164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    9.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7904   10.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3599   11.7483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4209   10.1782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.6859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    8.7859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   10.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.8859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   12.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   12.9859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   14.3859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   15.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   16.4859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   14.3859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   12.9859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.8859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.1859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   12.2859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   12.9859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125   12.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125   10.8859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.9859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   14.3859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   15.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125   15.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125   16.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  6  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  6  1  0  0  0  0
  9  4  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 12 11  1  6  0  0  0
 13 12  1  0  0  0  0
 14 12  1  0  0  0  0
 15 14  2  0  0  0  0
 16 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 18 19  1  1  0  0  0
 20 18  1  0  0  0  0
 21 20  1  0  0  0  0
 21 16  1  0  0  0  0
 21 22  1  6  0  0  0
 23 22  2  0  0  0  0
 24 22  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  2  0  0  0  0
 29 28  1  0  0  0  0
 30 29  2  0  0  0  0
 31 30  1  0  0  0  0
 32 30  1  0  0  0  0
 33 32  2  0  0  0  0
 33 27  1  0  0  0  0
 34 25  1  0  0  0  0
 35 34  2  0  0  0  0
 36 34  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  2  0  0  0  0
 40 38  1  0  0  0  0
 41 37  1  0  0  0  0
 41 42  1  6  0  0  0
 43 41  1  0  0  0  0
 44 43  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1001798-3D
FYIcenter.com

 89 90  0  0  1  0  0  0  0  0999 V2000
    6.2102    2.4104   -3.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9358    3.3210   -4.2275 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6618    1.1332   -3.7373 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8966    0.0847   -3.0648 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2135   -1.2743   -3.7171 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3635   -2.4861   -3.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8650   -2.3191   -3.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8541   -3.7505   -3.9934 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1788    0.1039   -1.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5486   -0.6181   -0.7709 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1905    0.9493   -1.1043 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4632    1.0661    0.3271 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1574   -0.1938    0.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1829    2.3580    0.8141 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7128    2.9681    1.7819 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3821    2.7840    0.2792 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2135    2.1287   -0.7252 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6363    2.3636   -0.2155 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9637    1.4155    0.7995 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5660    3.7618    0.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1659    3.8189    1.0109 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6187    5.2493    0.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8548    6.1334    1.6914 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0682    5.5006   -0.3513 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5708    6.7921   -0.8225 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6644    7.8759   -0.9232 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7800    7.6931   -1.9374 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9620    6.5272   -2.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9148    6.4662   -3.7086 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7300    7.5614   -3.9474 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6354    7.5501   -4.9647 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6282    8.7001   -3.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6550    8.7686   -2.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8720    6.4389   -2.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4417    5.2915   -2.3389 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7881    7.3875   -3.1387 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2676    7.1155   -4.4922 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2411    6.2282   -5.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6443    6.5312   -6.4179 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6394    5.0870   -4.7034 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7845    6.6779   -4.4672 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9513    7.7968   -3.8136 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2409    6.3249   -5.8646 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7802    5.8853   -5.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1615    2.5565   -3.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6368    0.9700   -3.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8381    0.3402   -3.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2698   -1.5094   -3.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1171   -1.1681   -4.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5101   -2.6467   -2.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6263   -2.4384   -4.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4872   -1.3478   -3.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3033   -3.0828   -2.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7128   -3.6709   -5.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3056   -4.6334   -3.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9188   -3.9221   -3.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4658    1.7034   -1.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4777    1.1147    0.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0156   -0.4767    0.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4720   -1.0489    0.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5002   -0.0699    1.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0488    2.6538   -1.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9736    1.0745   -0.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3870    2.2798   -1.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2522    1.4155    1.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6763    4.5067   -0.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3435    3.9539    1.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1910    3.5496    2.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7526    4.6880   -0.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    7.1237   -0.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1247    8.0296    0.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1632    8.8238   -1.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3513    5.6436   -2.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9895    5.5606   -4.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4321    6.7917   -5.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2870    9.5437   -3.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5739    9.6795   -1.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2769    8.2668   -3.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3208    8.0921   -4.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9892    4.7780   -4.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6729    5.7822   -3.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9311    8.6894   -4.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585    8.0895   -2.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9218    7.4780   -3.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8285    5.5021   -6.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3482    7.1796   -6.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275    5.0783   -5.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4718    5.5220   -6.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1169    6.7149   -5.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1 45  1  0  0  0  0
  3  4  1  0  0  0  0
  3 46  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 47  1  6  0  0  0
  5  6  1  0  0  0  0
  5 48  1  0  0  0  0
  5 49  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 50  1  0  0  0  0
  7 51  1  0  0  0  0
  7 52  1  0  0  0  0
  7 53  1  0  0  0  0
  8 54  1  0  0  0  0
  8 55  1  0  0  0  0
  8 56  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 57  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 58  1  1  0  0  0
 13 59  1  0  0  0  0
 13 60  1  0  0  0  0
 13 61  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 17 62  1  0  0  0  0
 17 63  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 64  1  6  0  0  0
 19 65  1  0  0  0  0
 20 21  1  0  0  0  0
 20 66  1  0  0  0  0
 20 67  1  0  0  0  0
 21 22  1  0  0  0  0
 21 68  1  1  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 69  1  0  0  0  0
 25 26  1  0  0  0  0
 25 34  1  0  0  0  0
 25 70  1  0  0  0  0
 26 27  1  0  0  0  0
 26 71  1  0  0  0  0
 26 72  1  0  0  0  0
 27 28  1  0  0  0  0
 27 33  2  0  0  0  0
 28 29  2  0  0  0  0
 28 73  1  0  0  0  0
 29 30  1  0  0  0  0
 29 74  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 75  1  0  0  0  0
 32 33  1  0  0  0  0
 32 76  1  0  0  0  0
 33 77  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 78  1  0  0  0  0
 37 38  1  0  0  0  0
 37 41  1  0  0  0  0
 37 79  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 80  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 81  1  1  0  0  0
 42 82  1  0  0  0  0
 42 83  1  0  0  0  0
 42 84  1  0  0  0  0
 43 44  1  0  0  0  0
 43 85  1  0  0  0  0
 43 86  1  0  0  0  0
 44 87  1  0  0  0  0
 44 88  1  0  0  0  0
 44 89  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-01-06, 1609👍, 0💬