Molecule FYI-1004133

A

Molecule Summary:

ID: FYI-1004133
Names:
InChIKey: HQXJXOYLPWCMGL-HXUWFJFHSA-N
SMILES: CCCCCCCCCCC[C@@H](O)CC(=O)CCc1ccc(O)c(OC)c1

Received at FYIcenter.com on: 2023-08-16

Molecule ID: FYI-1004133 Edit

Molecule Structure InChIKey: HQXJXOYLPWCMGL-HXUWFJFHSA-N

Molecule Structure SMILES String: CCCCCCCCCCC[C@@H](O)CC(=O)CCc1ccc(O)c(OC)c1

Download SDF Download SVG Structure in 2D SDF:

FYI-1004133
FYIcenter.com

 27 27  0  0  1  0  0  0  0  0999 V2000
   24.2487    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8239    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6113    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1866    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9742    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    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
    6.0621    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 O   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
   10.9119    4.2000    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  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 23 18  1  0  0  0  0
 24 21  1  0  0  0  0
 25 20  1  0  0  0  0
 26 25  1  0  0  0  0
 12 27  1  6  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004133-3D
FYIcenter.com

 65 65  0  0  1  0  0  0  0  0999 V2000
    0.9353    0.0903    0.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4529    0.0919    0.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9827    1.3186   -0.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5049    1.3199   -0.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0224    2.5489   -1.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5415    2.5517   -1.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0522    3.7798   -2.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5696    3.7816   -2.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0826    5.0103   -2.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6006    4.9993   -2.8235 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1286    6.2229   -3.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6566    6.2222   -3.5908 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1432    5.0391   -4.2209 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1963    7.4594   -4.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7049    7.5325   -5.7317 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5115    6.5160   -6.4031 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4467    8.8987   -6.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7283    9.7174   -6.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4800   11.0733   -6.9371 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5943   11.2728   -8.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3076   12.5169   -8.8707 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8936   13.5772   -8.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6123   14.7754   -8.6498 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7739   13.3977   -6.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3829   14.3057   -5.7242 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0184   15.6051   -6.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0751   12.1450   -6.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5644   -0.7931    0.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5336    0.0774   -0.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5521    0.9805    0.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8131   -0.8196   -0.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8316    0.0790    1.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6212    2.2303   -0.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6008    1.3327   -1.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8730    0.4127   -1.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8934    1.3107    0.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6569    3.4589   -0.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6385    2.5601   -2.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9112    1.6436   -1.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9290    2.5440   -0.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6838    4.6892   -1.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6694    3.7877   -3.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9389    2.8744   -2.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9543    3.7711   -1.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7154    5.9202   -2.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7020    5.0200   -3.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9533    4.0849   -3.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9835    4.9858   -1.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7673    7.1368   -3.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7137    6.2129   -4.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0404    6.2095   -2.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8230    5.0614   -5.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2907    7.4460   -4.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8661    8.3554   -3.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6631    9.3799   -5.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0420    8.7673   -7.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5017    9.1895   -6.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1426    9.8355   -5.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9025   10.4562   -8.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4062   12.6440   -9.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7333   14.6922   -9.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7275   16.1840   -5.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1503   15.5703   -6.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8695   16.1208   -6.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9792   12.0042   -5.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  2  3  1  0  0  0  0
  2 31  1  0  0  0  0
  2 32  1  0  0  0  0
  3  4  1  0  0  0  0
  3 33  1  0  0  0  0
  3 34  1  0  0  0  0
  4  5  1  0  0  0  0
  4 35  1  0  0  0  0
  4 36  1  0  0  0  0
  5  6  1  0  0  0  0
  5 37  1  0  0  0  0
  5 38  1  0  0  0  0
  6  7  1  0  0  0  0
  6 39  1  0  0  0  0
  6 40  1  0  0  0  0
  7  8  1  0  0  0  0
  7 41  1  0  0  0  0
  7 42  1  0  0  0  0
  8  9  1  0  0  0  0
  8 43  1  0  0  0  0
  8 44  1  0  0  0  0
  9 10  1  0  0  0  0
  9 45  1  0  0  0  0
  9 46  1  0  0  0  0
 10 11  1  0  0  0  0
 10 47  1  0  0  0  0
 10 48  1  0  0  0  0
 11 12  1  0  0  0  0
 11 49  1  0  0  0  0
 11 50  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 51  1  1  0  0  0
 13 52  1  0  0  0  0
 14 15  1  0  0  0  0
 14 53  1  0  0  0  0
 14 54  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 55  1  0  0  0  0
 17 56  1  0  0  0  0
 18 19  1  0  0  0  0
 18 57  1  0  0  0  0
 18 58  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  2  0  0  0  0
 20 21  2  0  0  0  0
 20 59  1  0  0  0  0
 21 22  1  0  0  0  0
 21 60  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 61  1  0  0  0  0
 24 25  1  0  0  0  0
 24 27  1  0  0  0  0
 25 26  1  0  0  0  0
 26 62  1  0  0  0  0
 26 63  1  0  0  0  0
 26 64  1  0  0  0  0
 27 65  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-08-25, 1114👍, 0💬