Molecule FYI-1004393

A

Molecule Summary:

ID: FYI-1004393
Names:
InChIKey: DIHKMUXOZXWNRG-IPKRBQIASA-N
SMILES: CC[C@@H]5CN4CCc2c([nH]c3cccc(O[C@H]1O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O)c23)[C@H]4CC5[C@H](CO)C(=O)OC

Received at FYIcenter.com on: 2023-09-05

Molecule ID: FYI-1004393 Edit

Molecule Structure InChIKey: DIHKMUXOZXWNRG-IPKRBQIASA-N

Molecule Structure SMILES String: CC[C@@H]5CN4CCc2c([nH]c3cccc(O[C@H]1O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O)c23)[C@H]4CC5[C@H](CO)C(=O)OC

Download SDF Download SVG Structure in 2D SDF:

FYI-1004393
FYIcenter.com

 39 43  0  0  1  0  0  0  0  0999 V2000
   10.6742    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4618    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2494    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0370    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8244    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6120    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0370    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2494    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4618    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6742    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8867    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4618    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0370    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0370    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2494    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2494    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0370    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4930    5.8674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8244    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4930    8.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9235    9.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7464   10.5442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770   11.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   12.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6701    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3923   12.8095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847   11.9696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152   13.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229   13.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2535   14.6738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.2622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2778    7.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0381   14.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4688   15.6601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7083    8.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4304   14.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5312    9.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2534   15.3674    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  6  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  4  2  0  0  0  0
  8  3  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  1  0  0  0
 11 10  1  0  0  0  0
 12  9  1  0  0  0  0
 13  8  1  0  0  0  0
 14 13  1  0  0  0  0
 14 15  1  6  0  0  0
 15 12  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 20 19  2  0  0  0  0
 20 17  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  1  0  0  0
 25 24  1  0  0  0  0
 18 26  1  0  0  0  0
 25 27  1  6  0  0  0
 28 24  1  0  0  0  0
 29 28  1  0  0  0  0
 29 30  1  1  0  0  0
 31 30  1  0  0  0  0
 32 30  2  0  0  0  0
 26 21  1  0  0  0  0
 34 29  1  0  0  0  0
 34 35  1  6  0  0  0
 26 33  2  0  0  0  0
 37 34  1  0  0  0  0
 37 25  1  0  0  0  0
 33 36  1  0  0  0  0
 37 39  1  1  0  0  0
 38 22  1  0  0  0  0
 36 38  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004393-3D
FYIcenter.com

 75 79  0  0  1  0  0  0  0  0999 V2000
    1.8843  -17.0036    2.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1733  -16.1999    2.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1243  -14.8459    3.6267 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5045  -14.1268    3.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4930  -14.4790    4.4519 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.8565  -13.9715    4.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1427  -12.4814    4.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6898  -12.1994    5.8567 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7492  -13.0144    6.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5420  -12.5623    7.7200 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2767  -11.4187    7.9392 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3182  -10.6028    9.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1445   -9.4813    9.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9160   -9.2060    7.8983 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8942  -10.0497    6.7718 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6389   -9.8313    5.6405 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8983   -9.1768    5.8232 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7432   -9.9525    6.6801 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0169   -9.3386    6.9466 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7583  -10.2933    7.8901 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8582  -10.0903    8.3751 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0284  -11.4001    8.1852 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8017   -9.1176    5.6482 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0181   -8.4045    5.8730 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9292   -8.3407    4.6445 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6007   -8.1604    3.3952 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5654   -9.0162    4.4418 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7423   -8.2518    3.5500 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0289  -11.1694    6.7859 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0524  -14.1982    5.8357 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5293  -13.9789    5.9620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7023  -14.9724    5.1349 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.1551  -14.8481    5.4073 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5086  -13.4893    5.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9215  -13.6024    5.0670 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7904  -15.1763    6.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3776  -14.7798    7.8571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3869  -15.8699    6.9071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8712  -16.1235    8.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9594  -17.8163    2.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0275  -16.3842    2.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6948  -17.4602    3.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4281  -15.9955    1.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9819  -16.8257    3.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3906  -14.2224    3.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3552  -13.0415    3.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9015  -14.4098    2.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0983  -14.1538    3.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5698  -14.5886    4.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6115  -11.8276    3.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2159  -12.2854    4.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9083  -12.9734    8.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7177  -10.8154    9.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1788   -8.8088    9.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5169   -8.3042    7.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7344   -8.1744    6.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8539   -8.4050    7.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1510  -11.3407    7.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0834  -10.0815    5.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8397   -7.4541    5.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7730   -7.3208    5.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8881   -9.0298    3.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7006   -9.9973    3.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9675   -7.3093    3.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3266  -15.0818    6.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2595  -12.9519    5.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2992  -14.0777    7.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9901  -15.9772    5.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6515  -15.6037    4.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7581  -12.7254    5.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8004  -13.1149    4.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2393  -13.9435    5.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7198  -16.8083    8.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2183  -15.1921    8.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1011  -16.5951    8.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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 43  1  0  0  0  0
  2 44  1  0  0  0  0
  3  4  1  0  0  0  0
  3 32  1  0  0  0  0
  3  2  1  0  0  0  0
  3 45  1  6  0  0  0
  4  5  1  0  0  0  0
  4 46  1  0  0  0  0
  4 47  1  0  0  0  0
  5  6  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  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 50  1  0  0  0  0
  7 51  1  0  0  0  0
  8  9  2  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 52  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  2  0  0  0  0
 12 13  2  0  0  0  0
 12 53  1  0  0  0  0
 13 14  1  0  0  0  0
 13 54  1  0  0  0  0
 14 15  2  0  0  0  0
 14 55  1  0  0  0  0
 15 16  1  0  0  0  0
 15 29  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
 17 16  1  0  0  0  0
 17 56  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 19 57  1  1  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 58  1  0  0  0  0
 23 25  1  0  0  0  0
 23 24  1  0  0  0  0
 23 59  1  6  0  0  0
 24 60  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 61  1  1  0  0  0
 26 62  1  0  0  0  0
 27 28  1  0  0  0  0
 27 63  1  6  0  0  0
 28 64  1  0  0  0  0
 30 31  1  0  0  0  0
 30 65  1  1  0  0  0
 31 32  1  0  0  0  0
 31 66  1  0  0  0  0
 31 67  1  0  0  0  0
 32 68  1  0  0  0  0
 33 36  1  0  0  0  0
 33 34  1  0  0  0  0
 33 32  1  0  0  0  0
 33 69  1  6  0  0  0
 34 35  1  0  0  0  0
 34 70  1  0  0  0  0
 34 71  1  0  0  0  0
 35 72  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 73  1  0  0  0  0
 39 74  1  0  0  0  0
 39 75  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-16, 3146👍, 0💬