Molecule FYI-1006163

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A

Molecule Summary:

ID: FYI-1006163
Names:
InChIKey: KOKGRNQUIZHJMU-UHFFFAOYSA-N
SMILES: CCC(C)OC(=O)Cc1ccc(OC)c(OC)c1

Received at FYIcenter.com on: 2023-11-29

Molecule ID: FYI-1006163 Edit

Molecule Structure InChIKey: KOKGRNQUIZHJMU-UHFFFAOYSA-N

Molecule Structure SMILES String: CCC(C)OC(=O)Cc1ccc(OC)c(OC)c1

Download SDF Download SVG Structure in 2D SDF:

FYI-1006163
FYIcenter.com

 18 18  0  0  0  0  0  0  0  0999 V2000
    7.2747    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    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
    4.8497    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5998    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
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006163-3D
FYIcenter.com

 38 38  0  0  1  0  0  0  0  0999 V2000
    1.3354   -2.4705    3.8852 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8337   -2.4768    3.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3284   -1.2538    2.8456 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.1128    0.0516    3.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7500   -1.3799    2.6244 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1245   -2.1894    1.5929 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3590   -2.7979    0.8551 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6257   -2.2359    1.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2711   -3.3622    2.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3405   -4.6478    1.6943 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9963   -5.6768    2.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6027   -5.4412    3.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2480   -6.4088    4.3473 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3832   -7.7004    3.7712 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5205   -4.1531    4.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0235   -3.7471    5.3894 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2736   -4.3107    5.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8350   -3.1366    3.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0325   -3.4104    4.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7783   -2.3668    2.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0457   -1.6561    4.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0877   -3.3908    3.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3730   -2.5516    4.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8105   -1.1738    1.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5984    0.0171    4.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0508    0.2691    3.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5627    0.8905    3.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0452   -1.2686    1.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8723   -2.3227    0.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8853   -4.8642    0.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131   -6.6541    1.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9696   -8.3138    4.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9270   -7.6604    2.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4059   -8.1794    3.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7460   -3.6216    6.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9551   -4.4237    4.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1265   -5.2595    6.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7702   -2.1510    3.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 24  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  2  0  0  0  0
 10 11  2  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 13 14  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
M  END
$$$$

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2023-12-08, 717👍, 0💬