Molecule FYI-1013295

A

Molecule Summary:

ID: FYI-1013295
Names:
InChIKey: IEYAQSDJLXXPSY-BZSJEYESSA-N
SMILES: CCCCCC2CN(Cc1ccc(OC)cc1)C(=O)[C@@H]2O

Received at FYIcenter.com on: 2024-12-04

Molecule ID: FYI-1013295 Edit

Molecule Structure InChIKey: IEYAQSDJLXXPSY-BZSJEYESSA-N

Molecule Structure SMILES String: CCCCCC2CN(Cc1ccc(OC)cc1)C(=O)[C@@H]2O

Download SDF Download SVG Structure in 2D SDF:

FYI-1013295
FYIcenter.com

 21 22  0  0  1  0  0  0  0  0999 V2000
   12.9619    6.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7495    6.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5370    6.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3246    6.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1121    6.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8997    6.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6207    6.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6839    5.6631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2916    5.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4687    4.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0763    4.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2535    3.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2153    2.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0381    3.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3839    4.4506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8145    3.1717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7533    4.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7937    3.8049    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  0  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
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 13  1  0  0  0  0
 17 16  2  0  0  0  0
 17 10  1  0  0  0  0
 18  8  1  0  0  0  0
 19 18  2  0  0  0  0
 20 18  1  0  0  0  0
 20  6  1  0  0  0  0
 20 21  1  1  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013295-3D
FYIcenter.com

 46 47  0  0  1  0  0  0  0  0999 V2000
    1.1326   -1.3674   -3.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6402   -1.3693   -3.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0783   -2.0311   -1.9428 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6050   -1.9925   -1.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1185   -2.6418   -0.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6539   -2.6523   -0.4412 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1655   -3.2622    0.8667 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4808   -2.6852    1.0446 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2610   -2.8941    2.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0599   -4.1715    2.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0427   -4.3945    1.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8370   -5.5438    1.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6608   -6.4829    2.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3685   -7.6464    2.5005 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3462   -7.9274    1.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6877   -6.2573    3.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8959   -5.1042    3.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6736   -1.5623    0.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6641   -0.8486    0.2261 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3444   -1.2799   -0.4592 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6044   -0.3186    0.2749 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8776   -0.8900   -4.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6332   -0.8120   -2.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7341   -2.3866   -3.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0008   -0.3340   -3.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1026   -1.8923   -4.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7249   -3.0698   -1.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6168   -1.5114   -1.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9344   -0.9478   -1.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0491   -2.5057   -2.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7594   -3.6771   -0.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6906   -2.1231    0.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0593   -3.2431   -1.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2361   -4.3529    0.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5428   -2.9741    1.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5657   -2.8578    3.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9560   -2.0570    2.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2133   -3.6595    0.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5909   -5.6683    0.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7906   -8.8990    1.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1445   -7.1808    1.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8896   -7.9967    0.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5602   -6.9726    4.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1649   -4.9449    4.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5113   -0.9138   -1.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7881   -0.4592    1.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2  3  1  0  0  0  0
  2 25  1  0  0  0  0
  2 26  1  0  0  0  0
  3  4  1  0  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4  5  1  0  0  0  0
  4 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5  6  1  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  2  0  0  0  0
 11 12  2  0  0  0  0
 11 38  1  0  0  0  0
 12 13  1  0  0  0  0
 12 39  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 14 15  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 17  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 45  1  6  0  0  0
 21 46  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-12-18, 798👍, 0💬