Molecule FYI-1002288

A

Molecule Summary:

ID: FYI-1002288
Names:
InChIKey: ULTYRPCVVWZHPO-UHFFFAOYSA-N
SMILES: COc1ccc3c(c1)[nH]c4c2C=CC(C)(C)Oc2c(C=O)cc34

Received at FYIcenter.com on: 2023-02-21

Molecule ID: FYI-1002288 Edit

Molecule Structure InChIKey: ULTYRPCVVWZHPO-UHFFFAOYSA-N

Molecule Structure SMILES String: COc1ccc3c(c1)[nH]c4c2C=CC(C)(C)Oc2c(C=O)cc34

Download SDF Download SVG Structure in 2D SDF:

FYI-1002288
FYIcenter.com

 23 26  0  0  0  0  0  0  0  0999 V2000
    6.0622    8.4389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124   12.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124   12.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1720    6.1021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7414    4.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1720    3.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9949    2.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4255    1.1326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2484    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3873    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9567    3.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1338    4.9695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 23 16  1  0  0  0  0
 23  5  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002288-3D
FYIcenter.com

 40 43  0     0  0  0  0  0  0999 V2000
   -3.5999    0.1330    0.0040 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9344   -0.4768   -0.0015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3205    3.9068    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1238   -1.3383    0.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1522   -1.2020   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0270   -0.5045    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3504   -0.7834    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5182    0.8046    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2416    0.2922    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9476    0.7314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2943   -0.6182    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1529   -2.3369    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8311   -2.1495    0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7744    1.6047    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4018    1.8742    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0227   -1.3009   -1.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0368   -1.3054    1.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9797    1.6933   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6227   -1.0593    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6277   -0.0882   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3132    1.2685   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6972    2.7337    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1927   -1.8789   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7814   -0.5008    1.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5649   -2.2640    1.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7503    2.7551   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8025   -2.1271    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1066    2.0120   -0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2802   -2.0068   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8154   -2.3593   -0.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8167   -2.3579    0.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
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  2 23  1  0  0  0  0
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  5 12  1  0  0  0  0
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  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
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 14 15  2  0  0  0  0
 14 22  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
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 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 21  2  0  0  0  0
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 22 37  1  0  0  0  0
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 23 40  1  0  0  0  0
M  END
$$$$

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2023-03-17, 180👍, 0💬