Molecule FYI-1014157

A

Molecule Summary:

ID: FYI-1014157
Names:
InChIKey: AKZTTWZMVXAJES-WCUDUBBUSA-N
SMILES: C[C@H]5CC(N(C)[C@H]3CO[C@@H]4[C@H](OC(=O)C2CCN(C(=O)[C@@H]1CC[C@H](C(=O)O)O1)C2C(=O)O)CO[C@H]34)C[C@@H](C)S5

Received at FYIcenter.com on: 2025-03-06

Molecule ID: FYI-1014157 Edit

Molecule Structure InChIKey: AKZTTWZMVXAJES-WCUDUBBUSA-N

Molecule Structure SMILES String: C[C@H]5CC(N(C)[C@H]3CO[C@@H]4[C@H](OC(=O)C2CCN(C(=O)[C@@H]1CC[C@H](C(=O)O)O1)C2C(=O)O)CO[C@H]34)C[C@@H](C)S5

Download SDF Download SVG Structure in 2D SDF:

FYI-1014157
FYIcenter.com

 39 43  0  0  1  0  0  0  0  0999 V2000
   19.2803   10.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0679   10.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8555   10.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6430   10.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4306   10.8120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4306   12.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2182   10.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9392   10.6814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0024    9.6409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7024    8.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0719    8.7196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7719    7.5072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8350    6.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5561    7.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3437    6.3362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1312    7.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1312    8.4362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9188    6.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6399    6.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7030    5.8653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4030    4.6529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8336    3.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6566    2.2413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4414    3.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5045    4.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2256    3.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    1.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6226    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7414    2.0152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7725    4.9439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8128    4.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5218    2.6377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1444    4.4398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6430    8.7120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8555    8.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8555    6.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0679    8.7120    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  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  5  1  6  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  1  0  0  0
 11 10  1  0  0  0  0
 11  7  1  0  0  0  0
 11 12  1  1  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 14 10  1  0  0  0  0
 14 15  1  1  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 22  1  1  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 27 28  1  1  0  0  0
 29 28  2  0  0  0  0
 30 28  1  0  0  0  0
 31 27  1  0  0  0  0
 31 24  1  0  0  0  0
 32 21  1  0  0  0  0
 32 18  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  2  0  0  0  0
 35 33  1  0  0  0  0
 36  4  1  0  0  0  0
 37 36  1  0  0  0  0
 37 38  1  1  0  0  0
 39 37  1  0  0  0  0
 39  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1014157-3D
FYIcenter.com

 77 81  0  0  1  0  0  0  0  0999 V2000
    5.6252   -0.4558   -6.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6433    0.7150   -6.5631 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4943    1.3589   -5.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6407    2.6351   -5.1191 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6627    3.2814   -3.7679 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0555    3.5758   -3.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    2.4925   -2.6943 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1269    3.1329   -1.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0023    3.9929   -1.0479 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9350    3.5728   -1.8958 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2243    3.0076   -1.0763 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1084    3.2991    0.3567 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7595    2.6155    1.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3384    1.5932    0.8081 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9249    3.2116    2.5594 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.2995    3.9323    3.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0786    5.3874    2.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3584    5.5787    2.6497 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9897    6.7539    3.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1837    6.7569    3.3378 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1871    8.0960    3.0406 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7695    8.5243    4.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2800    9.5755    4.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8956    9.1442    2.8538 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2824    8.5146    3.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1295    8.8412    3.8249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4856    7.5441    2.0800 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010    8.1874    2.2370 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0430    4.2538    2.7874 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.2928    4.0120    1.9396 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0365    3.0681    2.1185 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4834    4.9092    0.9537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3295    1.5566   -1.5482 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9227    1.2215   -2.1764 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358    2.4334   -2.7711 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0588    3.7056   -6.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1632    3.2710   -7.6070 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7219    4.4561   -8.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3069    1.8666   -7.8107 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2351   -1.2015   -5.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5940   -0.1225   -6.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8010   -0.9602   -7.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6775    0.3384   -6.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5004    1.5558   -4.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0570    0.6059   -4.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6047    2.3624   -5.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7272    3.8656   -4.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5251    2.7155   -2.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0781    4.4391   -2.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.4873   -2.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0225    3.7327   -1.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1788    2.3525   -0.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6326    4.4370   -2.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1587    3.5016   -1.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1193    2.3360    3.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2980    3.8551    4.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2566    3.5471    2.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5409    6.0475    3.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4702    5.5961    1.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8728    8.8513    2.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6028    8.9165    5.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3298    7.6900    4.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1982   10.5558    4.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9969    9.6803    4.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0066    9.9998    2.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6761    7.4686    1.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3768    4.2104    3.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6644    5.4017    0.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0873    1.4795   -2.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5826    0.8291   -0.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0319    2.4760   -3.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0340    4.1303   -5.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3536    4.5457   -6.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1813    2.9931   -8.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6913    4.7880   -8.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0435    5.3148   -8.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    4.2207   -9.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  2  3  1  0  0  0  0
  2 39  1  0  0  0  0
  2  1  1  0  0  0  0
  2 43  1  6  0  0  0
  3  4  1  0  0  0  0
  3 44  1  0  0  0  0
  3 45  1  0  0  0  0
  4  5  1  0  0  0  0
  4 36  1  0  0  0  0
  4 46  1  0  0  0  0
  5  6  1  0  0  0  0
  6 47  1  0  0  0  0
  6 48  1  0  0  0  0
  6 49  1  0  0  0  0
  7  8  1  0  0  0  0
  7 35  1  0  0  0  0
  7  5  1  0  0  0  0
  7 50  1  1  0  0  0
  8  9  1  0  0  0  0
  8 51  1  0  0  0  0
  8 52  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 35  1  0  0  0  0
 10 53  1  6  0  0  0
 11 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 54  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 29  1  0  0  0  0
 15 55  1  0  0  0  0
 16 17  1  0  0  0  0
 16 56  1  0  0  0  0
 16 57  1  0  0  0  0
 17 18  1  0  0  0  0
 17 58  1  0  0  0  0
 17 59  1  0  0  0  0
 18 19  1  0  0  0  0
 18 29  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 28  1  0  0  0  0
 21 60  1  6  0  0  0
 22 23  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 23 24  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 24 28  1  0  0  0  0
 24 25  1  0  0  0  0
 24 65  1  6  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 66  1  0  0  0  0
 29 30  1  0  0  0  0
 29 67  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 68  1  0  0  0  0
 33 34  1  0  0  0  0
 33 69  1  0  0  0  0
 33 70  1  0  0  0  0
 34 35  1  0  0  0  0
 35 71  1  6  0  0  0
 36 37  1  0  0  0  0
 36 72  1  0  0  0  0
 36 73  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 74  1  6  0  0  0
 38 75  1  0  0  0  0
 38 76  1  0  0  0  0
 38 77  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2025-03-12, 1499👍, 0💬