Molecule FYI-1004386

A

Molecule Summary:

ID: FYI-1004386
Names:
InChIKey: PRYHOGCYPICMAJ-UJMYJOIGSA-N
SMILES: CC[C@@H]5CN4CCc2c([nH]c3cccc(O[C@@H]1OC(C(=O)O)[C@@H](O)C(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-1004386 Edit

Molecule Structure InChIKey: PRYHOGCYPICMAJ-UJMYJOIGSA-N

Molecule Structure SMILES String: CC[C@@H]5CN4CCc2c([nH]c3cccc(O[C@@H]1OC(C(=O)O)[C@@H](O)C(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-1004386
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  4  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  4  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-1004386-3D
FYIcenter.com

 76 80  0  0  1  0  0  0  0  0999 V2000
    2.7308   -1.9276    2.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8652   -2.5694    1.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9771   -1.6433   -0.0149 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9604   -2.5369   -1.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1117   -1.8248   -2.5365 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.3004   -2.7565   -3.6773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9165   -2.0603   -4.9966 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4589   -0.6722   -5.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0185   -0.0958   -3.9061 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4363    1.1618   -4.2368 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0470    1.4522   -5.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1862    2.6355   -6.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6552    2.6541   -7.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0270    1.5288   -8.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9069    0.3390   -7.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3070   -0.8047   -7.8057 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3051   -0.7594   -8.8148 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3104    0.2712   -8.6245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4277    0.0980   -7.4012 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.3971    1.2581   -7.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2713    1.3079   -6.3805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2222    2.2296   -8.1610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2050   -1.2210   -7.4043 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1240   -1.2840   -8.5207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2054   -2.3707   -7.5815 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.9143   -3.6144   -7.6249 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6398   -2.1644   -8.8570 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1713   -2.3068  -10.0370 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4299    0.3173   -6.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1697   -0.7898   -2.5829 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0742    0.1484   -1.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1544   -0.6242   -0.0411 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5756   -1.0977    0.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5021   -0.3314    0.8757 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2764    0.9596    1.2775 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3859    1.5111    1.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0861   -2.4240   -0.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9402   -2.8951   -1.2800 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7387   -3.0477    0.8502 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1918   -4.3562    0.4964 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3600   -1.0462    2.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0189   -2.6634    3.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6904   -1.6544    2.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7187   -3.2532    1.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9754   -3.2016    1.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540   -1.0420   -0.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9803   -3.0326   -1.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6837   -3.3501   -1.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6748   -3.6572   -3.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3400   -3.1106   -3.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8264   -2.0044   -5.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2796   -2.6441   -5.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9151    1.8054   -3.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6690    3.5108   -5.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7316    3.5705   -8.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6375    1.6067   -9.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7841   -0.5719   -9.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2607    0.1515   -6.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4859    1.9643   -8.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7931   -1.3621   -6.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8544   -0.6615   -8.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4518   -2.4186   -6.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6341   -3.4940   -8.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4047   -2.9489   -8.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0376   -1.8909   -9.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1683   -1.2358   -2.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1201    0.6951   -1.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8574    0.9165   -1.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9096    0.1153    0.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5160   -0.6752    1.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1859    2.5712    2.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3112    1.4352    1.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5016    1.0096    2.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8557   -4.7138    1.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7532   -4.3501   -0.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3320   -5.0295    0.4258 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  6  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 58  1  0  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 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 62  1  0  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  1  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, 2274👍, 0💬