Molecule FYI-1004385

A

Molecule Summary:

ID: FYI-1004385
Names:
InChIKey: PRYHOGCYPICMAJ-SONIVMHDSA-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: 2023-09-04

Molecule ID: FYI-1004385 Edit

Molecule Structure InChIKey: PRYHOGCYPICMAJ-SONIVMHDSA-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-1004385
FYIcenter.com

 40 44  0  0  1  0  0  0  0  0999 V2000
   11.0637    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8513    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6389    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6389    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4264    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4264    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6389    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8513    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0637    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6389    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2140    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0015    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2140    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2140    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4264    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4264    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2140    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6701    5.8674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0015    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0015    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6701    8.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1005    9.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9235   10.5443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3540   11.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770   12.9558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6075   14.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4305   15.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8228   15.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8610   16.6464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152   14.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6458   15.6601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923   13.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.3949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9617   11.9696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1389   10.8370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7083    9.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8854    8.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4548    7.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8471    7.0000    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  1  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  5  6  1  1  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  2  0  0  0  0
 11  6  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14  5  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  6  0  0  0
 16  4  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 21 20  2  0  0  0  0
 21 18  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  1  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  1  0  0  0  0
 30 28  2  0  0  0  0
 31 27  1  0  0  0  0
 31 32  1  6  0  0  0
 33 31  1  0  0  0  0
 33 34  1  1  0  0  0
 35 33  1  0  0  0  0
 35 25  1  0  0  0  0
 35 36  1  6  0  0  0
 37 23  1  0  0  0  0
 38 37  2  0  0  0  0
 39 38  1  0  0  0  0
 40 39  2  0  0  0  0
 40 22  1  0  0  0  0
 19 40  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004385-3D
FYIcenter.com

 76 80  0  0  1  0  0  0  0  0999 V2000
    4.0592    2.6319   -0.8991 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4731    1.9350    0.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3269    1.1406    1.0474 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1597    2.0659    1.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1211    1.4407    2.2300 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.1699    2.4502    2.7398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1741    1.7616    3.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9686    0.4810    3.7707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2952   -0.0696    3.8839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1745   -1.2287    4.5890 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1553   -1.4810    4.8486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7447   -2.5884    5.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1373   -2.6157    5.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9169   -1.5780    4.9887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3210   -0.4500    4.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9959    0.5772    3.8002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3118    0.9230    4.2030 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0654    1.4883    3.1029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4161    2.6061    2.4773 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4557    2.1274    1.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5086    2.7476    0.9355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8717    0.9393    0.8579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8659    3.6865    3.4326 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8235    4.7771    3.4377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6222    3.2628    4.9046 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2193    3.2165    5.1732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3358    1.9689    5.3241 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7008    2.2788    5.6629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9083   -0.4223    4.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5413    0.5414    3.3238 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5557   -0.4757    2.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8021    0.2142    2.2062 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7534    0.7670    3.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9660    0.2442    3.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5044   -0.8394    2.9018 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8783   -1.0332    3.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3950    1.9746    4.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    2.8672    3.6738 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9274    1.9552    5.3290 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5585    3.0864    6.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8199    3.3597   -1.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1163    3.1771   -0.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9475    1.9043   -1.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8480    2.6897    1.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3089    1.2616    0.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9316    0.4638    0.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6629    2.3752    0.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5146    3.0021    1.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007    3.2567    2.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5660    2.9253    3.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6621    1.5305    2.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8048    2.4511    3.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9362   -1.8468    4.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1476   -3.4130    5.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6270   -3.4955    5.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9918   -1.7089    5.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9033    0.0531    4.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2121    3.0773    1.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6456    0.6060    1.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9524    4.1308    3.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6599    4.4627    3.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9928    4.0667    5.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9738    2.3749    5.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8619    1.5586    6.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1992    2.3654    4.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9894    1.1129    4.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0822   -1.0935    2.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8535   -1.1751    3.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3537   -0.5943    1.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6188    0.6536    4.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2598   -1.8904    2.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9814   -1.2502    4.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4761   -0.1535    2.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3726    3.2962    6.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6554    2.8416    6.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3920    3.9941    5.5368 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  6  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  1  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  6  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  1  0  0  0
 26 63  1  0  0  0  0
 27 28  1  0  0  0  0
 27 64  1  1  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

2023-09-16, 2809👍, 0💬