Molecule FYI-1005082

A

Molecule Summary:

ID: FYI-1005082
Names:
InChIKey: PQYPBHGDROWYAN-UHFFFAOYSA-N
SMILES: CC(C)COc3cc2oc(c1ccccc1)cc(=O)c2c(O)c3OCC(C)C

Received at FYIcenter.com on: 2023-10-12

Molecule ID: FYI-1005082 Edit

Molecule Structure InChIKey: PQYPBHGDROWYAN-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(C)COc3cc2oc(c1ccccc1)cc(=O)c2c(O)c3OCC(C)C

Download SDF Download SVG Structure in 2D SDF:

FYI-1005082
FYIcenter.com

 28 30  0  0  0  0  0  0  0  0999 V2000
   13.3368    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 C   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
    9.6995    4.2000    0.0000 O   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
    7.2747    4.2000    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
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   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
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   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
    7.2747    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.0000    0.0000 O   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
    9.6995    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   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
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  5  4  1  0  0  0  0
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  7  6  2  0  0  0  0
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  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
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 13 12  2  0  0  0  0
 14 12  1  0  0  0  0
 14  8  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 15  2  0  0  0  0
 17  6  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
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 22 20  1  0  0  0  0
 23 10  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 27 26  1  0  0  0  0
 28 27  2  0  0  0  0
 28 23  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005082-3D
FYIcenter.com

 54 56  0  0  0  0  0  0  0  0999 V2000
    5.1945   -3.0741    0.9402 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5203   -2.3305   -0.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0111   -2.2473    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1211   -0.9193   -0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5982   -0.2544   -1.5467 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2427   -0.4933   -2.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3072   -1.3941   -2.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0076   -1.5895   -3.9868 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0705   -2.4516   -3.9061 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8296   -2.6275   -5.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9774   -3.5127   -4.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2140   -2.9859   -4.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3161   -3.8288   -4.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1816   -5.1971   -4.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9473   -5.7251   -4.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8437   -4.8827   -5.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5830   -2.0607   -6.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4293   -1.1670   -6.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1475   -0.6309   -7.4037 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6283   -0.9207   -5.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -0.0434   -5.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1702    0.5792   -6.2900 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8232    0.1950   -3.9172 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7454    1.0496   -3.7744 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3112    1.7830   -4.9290 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6627    3.4364   -5.8577 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7733   -4.0787    1.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0678   -2.5392    1.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2683   -3.1868    0.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6788   -2.9160   -1.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7727   -1.6592    0.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3284   -1.9200   -4.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2796   -3.4180   -4.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7894    0.3184   -7.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9534    1.0820   -5.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1343    2.3978   -5.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3237    2.1358   -4.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4146    4.3548   -3.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8677    3.2552   -2.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7425    4.4297   -3.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4570    4.0444   -6.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8164    4.0962   -5.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3342    2.7103   -6.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 32  1  0  0  0  0
  3 33  1  0  0  0  0
  3 34  1  0  0  0  0
  3 35  1  0  0  0  0
  4  5  1  0  0  0  0
  4 36  1  0  0  0  0
  4 37  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 23  2  0  0  0  0
  7  8  2  0  0  0  0
  7 38  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  2  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
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 12 39  1  0  0  0  0
 13 14  1  0  0  0  0
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 14 41  1  0  0  0  0
 15 16  1  0  0  0  0
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 16 43  1  0  0  0  0
 17 18  1  0  0  0  0
 17 44  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 45  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 48  1  0  0  0  0
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 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
 28 54  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-10-27, 2871👍, 0💬