Molecule FYI-1004064

A

Molecule Summary:

ID: FYI-1004064
Names:
InChIKey: PRYHOGCYPICMAJ-SSXBUVCOSA-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-1004064 Edit

Molecule Structure InChIKey: PRYHOGCYPICMAJ-SSXBUVCOSA-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-1004064
FYIcenter.com

 40 44  0  0  1  0  0  0  0  0999 V2000
    3.8610   16.6464    0.0000 O   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
    3.6075   14.2348    0.0000 C   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
    1.3923   13.2485    0.0000 C   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
    3.3540   11.8232    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
    3.1005    9.4116    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
    2.8471    7.0000    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
    6.2140    8.4000    0.0000 C   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
    7.4264    6.3000    0.0000 N   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
    5.8228   15.2211    0.0000 O   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
    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
    8.6389    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
   11.0637    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
    1.4548    7.1464    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
    1.7083    9.5579    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
    1.1389   10.8370    0.0000 O   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
    1.6458   15.6601    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  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 23  2  0  0  0  0
 27 22  2  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 21  1  0  0  0  0
 30 31  1  1  0  0  0
 32 31  1  0  0  0  0
 33 30  1  0  0  0  0
 33 17  1  0  0  0  0
 34 11  2  0  0  0  0
 35 34  1  0  0  0  0
 36 35  2  0  0  0  0
 36  9  1  0  0  0  0
 37  7  1  0  0  0  0
 37  3  1  0  0  0  0
  6 38  1  1  0  0  0
  5 39  1  6  0  0  0
  4 40  1  1  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004064-3D
FYIcenter.com

 76 80  0  0  1  0  0  0  0  0999 V2000
   16.3136   13.3230    2.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3246   12.9464    3.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8739   11.4789    3.0374 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.1569   11.1476    1.7238 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6344    9.8015    1.6127 N   0  0  3  0  0  0  0  0  0  0  0  0
   12.6681    9.6163    0.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1784    9.4330    0.9057 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0774    8.5345    2.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1878    8.2490    2.8425 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8560    7.2089    3.6681 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4838    7.0985    3.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6853    6.3411    4.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3046    6.4818    4.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7518    7.3104    3.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5606    8.0629    2.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0473    8.9372    1.6809 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9851    9.7576    2.1764 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3298   11.1493    2.0345 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3695   12.0058    2.6945 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8624   13.4468    2.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3410   14.4399    2.9700 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0152   13.4942    1.7804 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9674   11.8294    2.0945 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9727   12.5265    2.8483 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5915   10.3360    2.0244 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3401   10.1314    1.3633 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6974    9.4968    1.3685 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3486    8.1082    1.3536 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9612    7.9401    2.7329 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5315    8.9033    2.7663 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9047    9.4988    4.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0319   11.0353    4.2483 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7673   11.8144    4.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4569   12.2741    5.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2635   12.1782    6.9314 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6800   12.8525    8.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8004   12.3558    3.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0699   11.7039    2.8859 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7834   13.7125    3.7328 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7907   14.4179    2.9873 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7353   14.3145    2.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8287   13.3599    1.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1393   12.6015    1.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4680   13.6258    3.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8087   13.1104    4.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7975   10.8781    3.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8747   11.2755    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3678   11.8861    1.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9844    8.7234   -0.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7362   10.4399   -0.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6382    8.9979    0.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7061   10.3951    1.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4964    6.6932    4.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1176    5.6912    5.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6509    5.9419    5.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6700    7.3622    3.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8077    9.5805    3.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3938   11.8027    3.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3152   12.5726    1.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9385   12.2512    1.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7112   12.0030    3.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4222    9.9591    3.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2949   10.7164    0.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8287    9.8018    0.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5834    7.9640    1.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2417    8.0867    2.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9078    9.1006    4.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2679    9.1227    4.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6938   11.1863    5.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5402   12.8267    6.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3554   12.7560    8.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7230   12.3885    8.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5341   13.9241    7.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1654   15.4313    2.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8698   14.4887    3.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6003   13.9560    2.0176 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
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
 17 16  1  0  0  0  0
 17 57  1  1  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  1  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 25  1  0  0  0  0
 23 24  1  0  0  0  0
 23 60  1  6  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  1  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  6  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

2023-09-05, 472👍, 0💬