Molecule FYI-1004065

A

Molecule Summary:

ID: FYI-1004065
Names:
InChIKey: WZPSOLRLMBJPNA-UNZOMPAKSA-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.COC(C)=O

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

Molecule ID: FYI-1004065 Edit

Molecule Structure InChIKey: WZPSOLRLMBJPNA-UNZOMPAKSA-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.COC(C)=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1004065
FYIcenter.com

 41 44  0  0  1  0  0  0  0  0999 V2000
    3.8610   16.6458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4305   15.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6075   14.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152   14.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923   13.2479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9617   11.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3540   11.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9235   10.5436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1005    9.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6701    8.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8471    6.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6701    5.8667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0015    6.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0015    7.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2140    8.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4264    7.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4264    6.2993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2140    5.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8228   15.2205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2140    4.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4264    3.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4264    2.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6389    1.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8513    2.0993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0637    1.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6389    4.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8513    3.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0637    4.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6389    5.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4548    7.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8854    8.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7083    9.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770   12.9552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1389   10.8363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.3943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6458   15.6595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2140    1.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0015    2.0993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891    1.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4676    2.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1705    0.0000    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  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 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 21  1  0  0  0  0
 26 27  1  1  0  0  0
 28 27  1  0  0  0  0
 29 26  1  0  0  0  0
 29 17  1  0  0  0  0
 30 11  2  0  0  0  0
 31 30  1  0  0  0  0
 32 31  2  0  0  0  0
 32  9  1  0  0  0  0
 33  7  1  0  0  0  0
 33  3  1  0  0  0  0
  6 34  1  1  0  0  0
  5 35  1  6  0  0  0
  4 36  1  1  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 37 40  1  0  0  0  0
 37 41  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004065-3D
FYIcenter.com

 81 84  0  0  1  0  0  0  0  0999 V2000
    3.1444  -18.5186    2.8476 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9504  -17.2838    3.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3840  -16.0900    2.9329 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3577  -15.5506    1.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8727  -14.4063    1.0962 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.9769  -13.7350    0.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7528  -12.6359    1.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7862  -11.7127    1.8090 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4863  -12.1211    2.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7821  -11.0504    2.5044 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6272   -9.9840    2.7102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3337   -8.7115    3.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3849   -7.8026    3.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6840   -8.1697    2.9683 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9758   -9.4641    2.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2416   -9.8809    2.2004 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3041   -9.4130    3.0503 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0780   -9.7673    4.4223 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1466   -9.3733    5.3093 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7476   -9.8069    6.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4064   -9.6257    7.7373 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5333  -10.3981    6.7694 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4681  -10.0319    4.9025 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5406   -9.5568    5.7176 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7651   -9.7233    3.4283 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9655  -10.3930    3.0257 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5874  -10.0906    2.5249 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8733   -9.7262    1.1679 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9121  -10.3813    2.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8945  -13.4695    1.7116 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1069  -14.0066    2.9284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9135  -14.9377    3.8437 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0239  -14.2123    4.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1271  -14.0562    5.9045 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2053  -14.5343    6.7887 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5622  -14.2908    8.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1401   -0.7120    0.8312 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4485    0.1612   -0.0624 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2660    0.8295   -0.9203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4732    1.7289   -1.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4847    0.7291   -0.9574 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3619  -19.3949    3.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9793  -18.3870    2.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2434  -18.7358    2.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9019  -17.0239    4.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2498  -17.5468    4.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4946  -16.4711    2.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5528  -16.3551    1.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3192  -15.3276    2.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5425  -13.2792   -0.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6927  -14.4790   -0.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3983  -12.0874    0.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3907  -13.0996    1.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7917  -11.0278    2.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3245   -8.4283    3.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1835   -6.7957    3.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4580   -7.4149    3.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -8.3242    2.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2198   -8.2786    5.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1501  -10.4027    5.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4118  -11.1202    5.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1847   -9.0754    5.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9923   -8.6554    3.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7721  -11.3406    2.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4501  -11.1787    2.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1292   -8.7890    1.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1500  -13.2757    0.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2492  -14.5767    2.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6681  -13.1983    3.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131  -15.3483    4.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8073  -13.7591    3.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9521  -13.5012    6.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7204  -14.5940    8.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7538  -13.2262    8.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4366  -14.8874    8.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3999   -1.1970    1.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8294   -0.1448    1.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750   -1.4872    0.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3992    1.5760   -1.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7153    1.4993   -2.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7111    2.7709   -1.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  2 45  1  0  0  0  0
  2 46  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 47  1  6  0  0  0
  4  5  1  0  0  0  0
  4 48  1  0  0  0  0
  4 49  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 50  1  0  0  0  0
  6 51  1  0  0  0  0
  7  8  1  0  0  0  0
  7 52  1  0  0  0  0
  7 53  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 54  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 55  1  0  0  0  0
 13 14  1  0  0  0  0
 13 56  1  0  0  0  0
 14 15  2  0  0  0  0
 14 57  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 58  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 59  1  6  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 60  1  0  0  0  0
 23 25  1  0  0  0  0
 23 24  1  0  0  0  0
 23 61  1  1  0  0  0
 24 62  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 63  1  6  0  0  0
 26 64  1  0  0  0  0
 27 28  1  0  0  0  0
 27 65  1  1  0  0  0
 28 66  1  0  0  0  0
 30 31  1  0  0  0  0
 30 67  1  6  0  0  0
 31 32  1  0  0  0  0
 31 68  1  0  0  0  0
 31 69  1  0  0  0  0
 32 33  1  0  0  0  0
 32 70  1  1  0  0  0
 33 34  2  0  0  0  0
 33 71  1  0  0  0  0
 34 35  1  0  0  0  0
 34 72  1  0  0  0  0
 35 36  1  0  0  0  0
 36 73  1  0  0  0  0
 36 74  1  0  0  0  0
 36 75  1  0  0  0  0
 37 38  1  0  0  0  0
 37 76  1  0  0  0  0
 37 77  1  0  0  0  0
 37 78  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 40 79  1  0  0  0  0
 40 80  1  0  0  0  0
 40 81  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-05, 3143👍, 0💬