Molecule FYI-1004068

A

Molecule Summary:

ID: FYI-1004068
Names:
InChIKey: PRYHOGCYPICMAJ-JXJWNLBCSA-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]4C[C@@H]5/C(=C/OC)C(=O)OC

Received at FYIcenter.com on: 2023-08-10

Molecule ID: FYI-1004068 Edit

Molecule Structure InChIKey: PRYHOGCYPICMAJ-JXJWNLBCSA-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]4C[C@@H]5/C(=C/OC)C(=O)OC

Download SDF Download SVG Structure in 2D SDF:

FYI-1004068
FYIcenter.com

 40 44  0  0  1  0  0  0  0  0999 V2000
    0.2534   15.3739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229   14.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152   13.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0381   15.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4305   14.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9999   13.6559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770   12.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7464   11.2443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9235   10.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4930    8.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6701    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4930    6.5674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8244    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8244    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0369    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2493    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2493    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0369    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.9623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0369    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2493    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2493    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4618    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6742    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8866    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4618    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2777    7.8464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7083    9.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5312   10.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7846   12.6696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3922   13.5096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2534   16.0676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4687   16.3602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0369    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8244    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6120    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0368    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4617    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6742    0.0000    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  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  6  1  0  0  0  0
  7  8  1  6  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 14 10  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 18 13  1  1  0  0  0
 19  2  2  0  0  0  0
 20 18  1  0  0  0  0
 21 20  1  0  0  0  0
 21 22  1  1  0  0  0
 23 21  1  0  0  0  0
 23 24  1  1  0  0  0
 25 24  1  0  0  0  0
 26 23  1  0  0  0  0
 26 17  1  0  0  0  0
 27 11  2  0  0  0  0
 28 27  1  0  0  0  0
 29 28  2  0  0  0  0
 29  9  1  0  0  0  0
 30  7  1  0  0  0  0
 30  3  1  0  0  0  0
  6 31  1  1  0  0  0
  5 32  1  6  0  0  0
  4 33  1  1  0  0  0
 22 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  2  0  0  0  0
 22 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004068-3D
FYIcenter.com

 76 80  0  0  1  0  0  0  0  0999 V2000
    5.2398    0.6742   -1.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7934   -0.7827   -1.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2672   -0.9855   -1.2295 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8937   -2.4490   -0.9237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4849   -2.8041   -1.0342 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.2695   -4.2671   -1.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2427   -4.7924   -2.6607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   -3.9380   -3.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0556   -2.6666   -3.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8940   -2.1478   -3.8756 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0619   -2.9672   -4.9652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8628   -2.7372   -6.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8703   -3.7173   -7.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1176   -4.8806   -6.9258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3071   -5.1226   -5.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3930   -6.3001   -5.6267 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9181   -6.9779   -6.7757 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0141   -8.4118   -6.5766 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8751   -8.8030   -5.4907 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0718   -8.8108   -4.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5136   -8.6482   -3.0671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2287   -9.1471   -4.4271 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2499   -8.1103   -5.4123 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2380   -8.9527   -6.0450 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2967   -6.7002   -6.0248 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0179   -5.7725   -4.9853 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3219   -6.5124   -7.1904 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7889   -7.2702   -8.3230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2884   -4.1187   -4.7742 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5655   -1.9650   -1.8240 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0628   -0.5467   -2.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5668   -0.4573   -2.5170 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9049   -1.0179   -3.9118 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4364   -2.2298   -4.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6567   -2.7806   -5.3981 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9103   -3.4637   -5.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6865   -0.1513   -5.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2332   -0.3068   -6.2067 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8116    0.8518   -4.8517 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4675    1.6949   -5.9594 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3338    0.7276   -1.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8823    1.2225   -0.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8870    1.1896   -2.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1460   -1.1948   -0.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3011   -1.3464   -1.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8612   -0.3938   -0.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1933   -2.6526    0.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5228   -3.1263   -1.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3148   -4.5158   -0.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0318   -4.8266   -0.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9015   -5.8316   -2.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2606   -4.7564   -3.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3705   -1.2666   -3.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4577   -1.8330   -6.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4830   -3.5663   -7.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2219   -5.6044   -7.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2552   -6.9001   -7.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647   -9.8689   -5.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3817   -9.1914   -5.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5752   -8.0534   -4.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0535   -9.0081   -6.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3141   -6.4959   -6.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7040   -4.9269   -5.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2923   -5.4568   -7.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3517   -8.1429   -8.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3172   -1.8237   -1.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763    0.1008   -1.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4657   -0.1012   -2.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8044    0.6140   -2.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6711   -2.9505   -3.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0489   -3.8277   -6.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9193   -4.3199   -4.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7320   -2.7893   -5.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6875    2.7331   -5.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3921    1.5995   -6.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9922    1.4595   -6.8904 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 44  1  0  0  0  0
  2 45  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 46  1  1  0  0  0
  4  5  1  0  0  0  0
  4 47  1  0  0  0  0
  4 48  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 49  1  0  0  0  0
  6 50  1  0  0  0  0
  7  8  1  0  0  0  0
  7 51  1  0  0  0  0
  7 52  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 53  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 54  1  0  0  0  0
 13 14  1  0  0  0  0
 13 55  1  0  0  0  0
 14 15  2  0  0  0  0
 14 56  1  0  0  0  0
 15 16  1  0  0  0  0
 15 29  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
 17 57  1  6  0  0  0
 18 19  1  0  0  0  0
 19 23  1  0  0  0  0
 19 20  1  0  0  0  0
 19 58  1  6  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 59  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 60  1  1  0  0  0
 24 61  1  0  0  0  0
 25 27  1  0  0  0  0
 25 26  1  0  0  0  0
 25 62  1  6  0  0  0
 26 63  1  0  0  0  0
 27 28  1  0  0  0  0
 27 64  1  6  0  0  0
 28 65  1  0  0  0  0
 30 31  1  0  0  0  0
 30 66  1  1  0  0  0
 31 32  1  0  0  0  0
 31 67  1  0  0  0  0
 31 68  1  0  0  0  0
 32 33  1  0  0  0  0
 32 69  1  6  0  0  0
 33 34  2  0  0  0  0
 33 37  1  0  0  0  0
 34 35  1  0  0  0  0
 34 70  1  0  0  0  0
 35 36  1  0  0  0  0
 36 71  1  0  0  0  0
 36 72  1  0  0  0  0
 36 73  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 74  1  0  0  0  0
 40 75  1  0  0  0  0
 40 76  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-05, 1595👍, 0💬