Molecule FYI-1014562

A

Molecule Summary:

ID: FYI-1014562
Names:
InChIKey: ZNOYSGHPKOLDRJ-UHFFFAOYSA-N
SMILES: OCC(O)COc2ccc(C#Cc1ccc(OCC(O)CCl)cc1)cc2

Received at FYIcenter.com on: 2025-04-29

Molecule ID: FYI-1014562 Edit

Molecule Structure InChIKey: ZNOYSGHPKOLDRJ-UHFFFAOYSA-N

Molecule Structure SMILES String: OCC(O)COc2ccc(C#Cc1ccc(OCC(O)CCl)cc1)cc2

Download SDF Download SVG Structure in 2D SDF:

FYI-1014562
FYIcenter.com

 26 27  0  0  0  0  0  0  0  0999 V2000
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7997    3.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243   12.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   14.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.9010    4.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  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
  6  1  1  0  0  0  0
  7  4  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  9  1  0  0  0  0
  1 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
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 19 14  1  0  0  0  0
 20 17  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 14 26  1  0  0  0  0
 13 26  3  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1014562-3D
FYIcenter.com

 47 48  0  0  1  0  0  0  0  0999 V2000
    2.9578    0.8639    0.1583 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4018    0.8810   -1.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8095   -0.3707   -1.9359 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.2285   -0.3529   -3.2476 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3350   -0.4803   -2.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532    0.6717   -2.7103 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2121    0.6929   -2.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0849   -0.2902   -2.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4507   -0.2126   -2.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9548    0.8522   -3.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3502    0.9116   -3.7494 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5048    0.9652   -4.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8788    1.0672   -4.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3021    2.1806   -5.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6331    2.2887   -5.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5513    1.2823   -5.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8751    1.2694   -5.6484 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3506    2.3975   -6.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8457    2.2117   -6.7106 C   0  0  3  0  0  0  0  0  0  0  0  0
   19.5902    2.1294   -5.4873 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0451    0.9586   -7.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7584    0.7005   -7.9829 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.1222    0.1697   -4.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7919    0.0599   -4.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0881    1.8456   -3.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7193    1.7657   -3.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6195    1.6497    0.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7395    1.7864   -1.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3129    0.9319   -1.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228   -1.2642   -1.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5363    0.4569   -3.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5982   -1.3888   -2.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7637   -0.5270   -1.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7257   -1.1480   -1.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1067   -1.0047   -2.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5986    2.9727   -5.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9125    3.1730   -6.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2170    3.3076   -5.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7943    2.4718   -7.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2091    3.0989   -7.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2413    1.3784   -4.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4914    1.0378   -8.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7117    0.0635   -7.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8276   -0.6216   -4.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4785   -0.8147   -3.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4678    2.6716   -4.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0477    2.5301   -3.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  2 28  1  0  0  0  0
  2 29  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 30  1  0  0  0  0
  4 31  1  0  0  0  0
  5  6  1  0  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 26  2  0  0  0  0
  8  9  2  0  0  0  0
  8 34  1  0  0  0  0
  9 10  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  2  0  0  0  0
 11 12  3  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  2  0  0  0  0
 14 15  2  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 16 23  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 22  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 23 24  1  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 26  1  0  0  0  0
 25 46  1  0  0  0  0
 26 47  1  0  0  0  0
M  END
$$$$

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2025-05-12, 727👍, 0💬