Molecule FYI-1006459

A

Molecule Summary:

ID: FYI-1006459
Names:
InChIKey: SOJDTNUCCXWTMG-UHFFFAOYSA-N
SMILES: COc3ccc(C(=O)NC2(C(=O)O)Cc1ccccc1C2)cc3OCCc4cccc(C)c4

Received at FYIcenter.com on: 2023-12-21

Molecule ID: FYI-1006459 Edit

Molecule Structure InChIKey: SOJDTNUCCXWTMG-UHFFFAOYSA-N

Molecule Structure SMILES String: COc3ccc(C(=O)NC2(C(=O)O)Cc1ccccc1C2)cc3OCCc4cccc(C)c4

Download SDF Download SVG Structure in 2D SDF:

FYI-1006459
FYIcenter.com

 33 36  0  0  0  0  0  0  0  0999 V2000
    4.8499    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4832    5.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8526    5.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5526    4.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6158    3.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9526    4.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6526    5.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9526    7.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5526    7.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4101    2.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6575    2.1664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2360    2.0394    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  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  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
 12 11  1  0  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 16  1  0  0  0  0
 19  6  1  0  0  0  0
 20 19  2  0  0  0  0
 21 19  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 26 25  1  0  0  0  0
 26 22  1  0  0  0  0
 27 25  1  0  0  0  0
 28 27  2  0  0  0  0
 29 28  1  0  0  0  0
 30 29  2  0  0  0  0
 30 24  1  0  0  0  0
 31 22  1  0  0  0  0
 32 31  2  0  0  0  0
 33 31  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006459-3D
FYIcenter.com

 60 63  0     0  0  0  0  0  0999 V2000
   -0.0932    2.7011   -4.7382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0345    2.8773   -2.4663 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0544   -1.9807   -2.4702 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2049    0.4823    2.7844 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1830   -1.8712    3.8545 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0310    0.3118   -2.1237 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0274    0.6895   -3.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2043    0.2032   -4.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2803    0.1188   -4.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6142   -0.0575   -5.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7819   -0.1050   -5.6043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0503    2.1964   -3.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2896   -0.2745   -6.8490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5321   -0.3709   -6.7382 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0675   -1.0114   -1.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5411   -0.5325   -7.9993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8603   -0.5807   -7.9442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0995   -1.2347   -0.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6424   -0.2639    0.5941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4131   -2.4157    0.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6726   -0.4737    1.9727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3826   -2.6256    1.6681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1601   -1.6547    2.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5925    1.7702    2.7563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7563    2.4481    4.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0842    1.6788    5.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7926    0.7028    5.9245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2458    1.9444    5.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1708   -0.0078    6.9512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8675    1.2339    6.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1592    0.2577    7.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9283   -1.0514    7.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3610   -3.1044    4.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6423   -0.7223   -3.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9930    0.9619   -4.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1128    0.8315   -4.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6358   -0.8296   -3.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0420    1.0482   -1.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3732   -0.2471   -6.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6150   -0.4176   -6.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0475   -0.7031   -8.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4264   -0.7880   -8.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1096    3.6818   -4.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0874    0.6454    0.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8441   -3.1814   -0.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7995   -3.5650    2.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4739    1.6898    2.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0840    2.3749    1.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3524    3.4669    4.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8233    2.5486    4.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8301    0.4958    5.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8084    2.7011    5.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9032    1.4405    6.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6545   -0.2881    8.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2583   -1.8277    8.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4597   -0.5980    8.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6563   -1.5507    7.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4313   -3.1816    4.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2054   -3.9634    3.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2596   -3.1094    5.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 43  1  0  0  0  0
  2 12  2  0  0  0  0
  3 15  2  0  0  0  0
  4 21  1  0  0  0  0
  4 24  1  0  0  0  0
  5 23  1  0  0  0  0
  5 33  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 38  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 11  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 13  2  0  0  0  0
 11 14  2  0  0  0  0
 13 16  1  0  0  0  0
 13 39  1  0  0  0  0
 14 17  1  0  0  0  0
 14 40  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  2  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 44  1  0  0  0  0
 20 22  2  0  0  0  0
 20 45  1  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 22 46  1  0  0  0  0
 24 25  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 26  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 27 51  1  0  0  0  0
 28 30  1  0  0  0  0
 28 52  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 31  2  0  0  0  0
 30 53  1  0  0  0  0
 31 54  1  0  0  0  0
 32 55  1  0  0  0  0
 32 56  1  0  0  0  0
 32 57  1  0  0  0  0
 33 58  1  0  0  0  0
 33 59  1  0  0  0  0
 33 60  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-12-31, 2244👍, 0💬