Molecule FYI-1013046

A

Molecule Summary:

ID: FYI-1013046
Names:
InChIKey: WTQKMJZIWAFLDV-NXVVXOECSA-N
SMILES: C/C(=C/C(CCCC(=O)O)c1ccccc1)c2ccccc2

Received at FYIcenter.com on: 2024-11-11

Molecule ID: FYI-1013046 Edit

Molecule Structure InChIKey: WTQKMJZIWAFLDV-NXVVXOECSA-N

Molecule Structure SMILES String: C/C(=C/C(CCCC(=O)O)c1ccccc1)c2ccccc2

Download SDF Download SVG Structure in 2D SDF:

FYI-1013046
FYIcenter.com

 22 23  0  0  0  0  0  0  0  0999 V2000
    1.2314    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2314    2.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4626    2.1331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4626    0.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2316    4.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4629    4.9765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6941    4.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9255    4.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6939    2.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1568    4.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3881    4.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6193    4.2647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8508    4.9754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6191    2.8429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8038    1.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8036    0.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6935    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9249    0.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9251    2.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 15 17  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 12 22  1  0  0  0  0
 12 18  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013046-3D
FYIcenter.com

 44 45  0  0  1  0  0  0  0  0999 V2000
    1.0585    0.3927    0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5652    0.4406    0.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3042    0.1449   -0.8839 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8083    0.1435   -1.0911 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.3504   -1.2937   -0.8420 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8029   -2.3691   -1.7949 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3917   -3.7486   -1.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8291   -4.8177   -2.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0335   -4.6300   -3.3115 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3041   -6.0497   -2.1037 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2509    0.7218   -2.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3512    1.3084   -3.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7777    1.8008   -4.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1209    1.7430   -4.9519 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0376    1.2033   -4.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6096    0.7057   -2.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0698    0.7715    1.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3805    2.0868    1.9033 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6207    2.4101    3.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5597    1.4222    4.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2889    0.1031    3.8709 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0502   -0.2210    2.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7010    0.4412   -0.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6117    1.2417    0.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6845   -0.5341    0.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7435   -0.1806   -1.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2613    0.8012   -0.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1058   -1.5861    0.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4458   -1.2989   -0.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0275   -2.1018   -2.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7116   -2.4275   -1.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1589   -4.0270   -0.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4792   -3.7269   -1.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9285   -6.0610   -1.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2919    1.3973   -3.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0543    2.2299   -5.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4512    2.1244   -5.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0922    1.1681   -4.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3604    0.3047   -2.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3835    2.8759    1.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8226    3.4403    3.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7073    1.6825    5.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2297   -0.6677    4.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7965   -1.2458    2.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  2  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3 26  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  2  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  2  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  2  0  0  0  0
 18 40  1  0  0  0  0
 19 20  1  0  0  0  0
 19 41  1  0  0  0  0
 20 21  2  0  0  0  0
 20 42  1  0  0  0  0
 21 22  1  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-11-23, 1023👍, 0💬