Molecule FYI-1002111

A

Molecule Summary:

ID: FYI-1002111
Names:
InChIKey: WELQJJBXNVRLBC-GCRMGGTCSA-N
SMILES: CC(C)[C@H]4CC[C@@H](C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc3cccs3)CC4

Received at FYIcenter.com on: 2023-01-31

Molecule ID: FYI-1002111 Edit

Molecule Structure InChIKey: WELQJJBXNVRLBC-GCRMGGTCSA-N

Molecule Structure SMILES String: CC(C)[C@H]4CC[C@@H](C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc3cccs3)CC4

Download SDF Download SVG Structure in 2D SDF:

FYI-1002111
FYIcenter.com

 40 43  0  0  1  0  0  0  0  0999 V2000
   17.9774    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9774    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1898    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7650    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7650    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5525    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5525    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1276    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4903    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4903    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4903    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8530    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8530    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4281    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4281    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8530    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4281    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    4.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    2.8077    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8530    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4903    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1276    6.3000    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  2  1  1  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
  9  6  1  0  0  0  0
  9 10  1  1  0  0  0
 11 10  1  0  0  0  0
 12 11  1  1  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 19 14  1  0  0  0  0
 20 12  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  1  0  0  0
 23 22  1  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
 28 27  1  0  0  0  0
 29 28  2  0  0  0  0
 29 24  1  0  0  0  0
 30 22  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  2  0  0  0  0
 35 34  1  0  0  0  0
 36 35  2  0  0  0  0
 37 36  1  0  0  0  0
 37 33  1  0  0  0  0
 38 30  2  0  0  0  0
 39 20  2  0  0  0  0
 40 10  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002111-3D
FYIcenter.com

 81 84  0  0  1  0  0  0  0  0999 V2000
    5.1541   10.9466   -0.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9698   11.8131   -0.9127 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4179   13.2701   -1.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6922   11.6744   -0.0312 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1141   10.2485   -0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6211    9.3172    1.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    9.9321    2.4272 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9186    8.9317    3.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7721    9.1588    4.3480 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2071    7.7590    3.4633 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3302    6.7058    4.4682 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9118    5.3243    3.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6847    4.8185    2.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0381    5.1110    2.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6911    4.7171    1.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0136    3.9903    0.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6909    3.6146    0.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0348    4.0174    1.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3498    7.1139    5.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1637    6.8019    5.5628 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8672    7.9525    6.5580 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0417    8.5183    7.6384 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3957    7.4400    8.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4024    6.5816    9.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8593    6.9516   10.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8726    6.2274   11.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4268    5.1172   10.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9518    4.7151    9.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9383    5.4406    8.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8551    9.5415    8.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0305    9.8143    8.2341 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1617   10.1403    9.5157 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7974   11.0897   10.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0752   11.0936   11.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3234   10.3176   12.8419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4549   10.6293   13.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4295   11.6343   13.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2232   12.1805   12.0002 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2295   11.2606    2.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7639   12.2361    1.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0020   11.1041   -1.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9095    9.8845   -0.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4912   11.1721    0.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6865   11.4796   -1.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7519   13.7072   -0.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6043   13.8850   -1.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2547   13.3383   -1.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9492   12.3014   -0.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2895    9.7860   -1.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0231   10.3221    0.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6648    9.0376    0.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0575    8.3768    0.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4124   10.1353    2.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3500    7.7470    2.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3529    6.6745    4.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9655    4.5602    4.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8550    5.3843    3.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6043    5.6671    3.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7318    4.9927    1.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5165    3.7121   -0.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1693    3.0171   -0.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9977    3.7125    1.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7866    8.3846    6.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2436    9.0876    7.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2647    6.7882    7.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2669    7.9141    9.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4441    7.8195   11.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2383    6.5388   12.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2310    4.5656   11.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3787    3.8463    8.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5810    5.1191    7.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1508   10.0954    9.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7715   12.0732    9.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8482   10.8146   10.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1042    9.5685   12.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4841   10.1491   14.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1877   12.0751   14.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3088   11.0963    2.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0677   11.7270    3.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3705   13.1454    1.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7483   12.5579    1.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  2  3  1  0  0  0  0
  2 44  1  0  0  0  0
  3 45  1  0  0  0  0
  3 46  1  0  0  0  0
  3 47  1  0  0  0  0
  4  5  1  0  0  0  0
  4 40  1  0  0  0  0
  4  2  1  0  0  0  0
  4 48  1  6  0  0  0
  5  6  1  0  0  0  0
  5 49  1  0  0  0  0
  5 50  1  0  0  0  0
  6  7  1  0  0  0  0
  6 51  1  0  0  0  0
  6 52  1  0  0  0  0
  7  8  1  0  0  0  0
  7 39  1  0  0  0  0
  7 53  1  1  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 54  1  0  0  0  0
 11 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 10  1  0  0  0  0
 11 55  1  1  0  0  0
 12 13  1  0  0  0  0
 12 56  1  0  0  0  0
 12 57  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 58  1  0  0  0  0
 15 16  1  0  0  0  0
 15 59  1  0  0  0  0
 16 17  2  0  0  0  0
 16 60  1  0  0  0  0
 17 18  1  0  0  0  0
 17 61  1  0  0  0  0
 18 62  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 63  1  0  0  0  0
 22 23  1  0  0  0  0
 22 30  1  0  0  0  0
 22 64  1  6  0  0  0
 23 24  1  0  0  0  0
 23 65  1  0  0  0  0
 23 66  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  2  0  0  0  0
 25 26  2  0  0  0  0
 25 67  1  0  0  0  0
 26 27  1  0  0  0  0
 26 68  1  0  0  0  0
 27 28  2  0  0  0  0
 27 69  1  0  0  0  0
 28 29  1  0  0  0  0
 28 70  1  0  0  0  0
 29 71  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 72  1  0  0  0  0
 33 34  1  0  0  0  0
 33 73  1  0  0  0  0
 33 74  1  0  0  0  0
 34 35  2  0  0  0  0
 34 38  1  0  0  0  0
 35 36  1  0  0  0  0
 35 75  1  0  0  0  0
 36 37  2  0  0  0  0
 36 76  1  0  0  0  0
 37 38  1  0  0  0  0
 37 77  1  0  0  0  0
 39 40  1  0  0  0  0
 39 78  1  0  0  0  0
 39 79  1  0  0  0  0
 40 80  1  0  0  0  0
 40 81  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-07-11, 3069👍, 0💬