Molecule FYI-1002241

A

Molecule Summary:

ID: FYI-1002241
Names:
InChIKey: CXBGOBGJHGGWIE-MXXIQHGTSA-N
SMILES: CC[C@]35C=CCN4CC[C@@]2(c1ccc(OC)cc1N(C)[C@H]2C(O)(C(=O)OC)[C@@H]3OC(C)=O)[C@@H]45

Received at FYIcenter.com on: 2023-02-09

Molecule ID: FYI-1002241 Edit

Molecule Structure InChIKey: CXBGOBGJHGGWIE-MXXIQHGTSA-N

Molecule Structure SMILES String: CC[C@]35C=CCN4CC[C@@]2(c1ccc(OC)cc1N(C)[C@H]2C(O)(C(=O)OC)[C@@H]3OC(C)=O)[C@@H]45

Download SDF Download SVG Structure in 2D SDF:

FYI-1002241
FYIcenter.com

 33 37  0  0  1  0  0  0  0  0999 V2000
    2.6601    1.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4880    2.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9770    2.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6219    1.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9486    0.5734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830    0.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4198    1.7349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3400    2.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6457    3.9850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2996    3.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1190    2.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0039    4.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1273    3.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3959    4.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5410    5.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4177    6.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1490    5.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8806    6.2195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9514    5.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    4.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6321    2.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4389    2.1336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4160    0.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6117    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2363    0.0507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4012    4.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3219    6.2273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2403    4.0790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4592    3.4881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5919    7.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8095    5.9682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9548    7.3491    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  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  1  0  0  0
  8  3  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 11  7  1  0  0  0  0
  9 12  1  1  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 17 12  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  6  0  0  0
 19  9  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 21  3  1  0  0  0  0
 21 22  1  1  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 23  1  0  0  0  0
 26 20  1  0  0  0  0
 27 26  2  0  0  0  0
 28 26  1  0  0  0  0
 29 28  1  0  0  0  0
 30 20  1  0  0  0  0
 31 18  1  0  0  0  0
 32 15  1  0  0  0  0
 33 32  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002241-3D
FYIcenter.com

 65 69  0     1  0  0  0  0  0999 V2000
    2.9465    0.5512   -0.4320 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1540    2.5750   -0.7172 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5275    2.6914    1.8371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4141    1.7696    0.9900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5916   -0.4528    0.2821 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3379    2.8268   -0.5033 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9430   -2.1575   -0.8291 N   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2828    0.9198   -1.5411 N   0  0  3  0  0  0  0  0  0  0  0  0
   -0.1116   -1.0465   -0.8034 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9436   -1.6602    0.1334 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6120   -0.7182    1.1723 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0740    0.4711   -1.1875 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7092    1.3581   -0.0844 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0169   -1.9387   -2.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9262    0.6813    0.5711 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5517   -1.0308   -0.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1876   -2.8471   -1.8656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6972   -0.6190    2.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1820    0.1094   -0.8684 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9235   -1.3339    1.6655 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9462   -3.0058   -0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5099   -2.3779    1.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2039    1.9475    0.9592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2579   -1.9754    0.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5953    2.1494   -2.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4778   -1.9808    3.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5402    0.3067   -0.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6205   -1.7657    0.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2579   -0.6348    0.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3361    1.7164   -1.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7771    1.4415   -2.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2197    3.3135    2.8873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1833    0.7164   -0.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5212   -2.5506    0.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7036    0.5510   -2.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9108   -2.5524   -2.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1283   -1.3376   -2.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.3043    1.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8464   -3.8367   -1.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7695   -2.9695   -2.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2865   -0.2158    2.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1399    0.0497    3.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3997   -0.9001    2.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5346   -3.9862    0.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7670   -3.1764   -0.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4285   -2.7882    1.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7848   -2.8754    0.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3883    3.0428   -1.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7560    2.4777   -2.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8387    2.9456   -1.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4506    2.0151   -2.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0241   -1.8414    3.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3948   -2.5324    3.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1912   -2.6253    2.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9841    1.1993   -1.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1918   -2.4961    1.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0712    2.3807   -2.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6387    0.7693   -2.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9549    1.0053   -2.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9543    4.0080    2.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4780    3.8748    3.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7115    2.5536    3.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1281    0.7100   -1.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2456    0.7001   -0.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7613    1.6300    0.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 30  1  0  0  0  0
  2 13  1  0  0  0  0
  2 48  1  0  0  0  0
  3 23  1  0  0  0  0
  3 32  1  0  0  0  0
  4 23  2  0  0  0  0
  5 29  1  0  0  0  0
  5 33  1  0  0  0  0
  6 30  2  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 21  1  0  0  0  0
  8 12  1  0  0  0  0
  8 19  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 34  1  0  0  0  0
 11 15  1  0  0  0  0
 11 18  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
 14 17  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 19  2  0  0  0  0
 16 24  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 26  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 27  1  0  0  0  0
 20 22  2  0  0  0  0
 20 43  1  0  0  0  0
 21 22  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
 24 28  2  0  0  0  0
 24 47  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 27 29  2  0  0  0  0
 27 55  1  0  0  0  0
 28 29  1  0  0  0  0
 28 56  1  0  0  0  0
 30 31  1  0  0  0  0
 31 57  1  0  0  0  0
 31 58  1  0  0  0  0
 31 59  1  0  0  0  0
 32 60  1  0  0  0  0
 32 61  1  0  0  0  0
 32 62  1  0  0  0  0
 33 63  1  0  0  0  0
 33 64  1  0  0  0  0
 33 65  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-03-07, 2095👍, 0💬