Molecule FYI-1005327

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A

Molecule Summary:

ID: FYI-1005327
Names:
InChIKey: JJZSIPWJCIOHCR-UHFFFAOYSA-N
SMILES: CCCCCCC(C)CC(=O)NC1c2cc(OC)c1cc2O

Received at FYIcenter.com on: 2023-10-25

Molecule ID: FYI-1005327 Edit

Molecule Structure InChIKey: JJZSIPWJCIOHCR-UHFFFAOYSA-N

Molecule Structure SMILES String: CCCCCCC(C)CC(=O)NC1c2cc(OC)c1cc2O

Download SDF Download SVG Structure in 2D SDF:

FYI-1005327
FYIcenter.com

 22 23  0  0  0  0  0  0  0  0999 V2000
    6.8205    2.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8205    3.9530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9908    4.6287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1613    3.9530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3317    4.6287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5020    3.9530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6724    4.6287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8429    3.9530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6501    4.6287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4798    3.9530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4798    2.6015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4586    4.7149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1389    3.9530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9044    4.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6757    2.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9977    2.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3606    3.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6849    5.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1797    6.3060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1261    1.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9205    0.0000    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
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  2  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 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
 17 13  1  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 19  1  0  0  0  0
 21 16  1  0  0  0  0
 22 21  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005327-3D
FYIcenter.com

 49 50  0  0  1  0  0  0  0  0999 V2000
    1.1197    0.3702   -0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6399    0.3210   -0.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1848    1.1152    1.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7150    1.0751    1.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2308    1.8617    2.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7608    1.8331    2.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3101    2.6462    3.5909 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.7994    2.1067    4.9323 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8499    2.6332    3.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5030    3.2724    2.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2336    2.6438    1.6563 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2408    4.6152    2.2734 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7425    5.3476    1.1325 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.8012    5.2869   -0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6941    6.1605   -0.9293 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1899    7.0980   -0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1512    8.0449   -0.2007 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0395    7.9218   -1.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5632    6.8830    1.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1984    7.0527    1.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7051    5.9671    0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5213    6.1091   -0.3088 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7485   -0.2027   -1.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7631    1.4004   -0.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6827   -0.0562    0.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0433    0.7243   -1.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9626   -0.7241   -0.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7706    0.7081    1.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8494    2.1570    0.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1341    1.4931    0.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0525    0.0337    1.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7869    1.4311    3.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8902    2.9020    2.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1744    2.2361    1.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1034    0.7936    2.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9579    3.6805    3.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0519    1.0475    5.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7149    2.2133    5.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2443    2.6570    5.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2209    1.6042    3.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2165    3.1692    4.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5769    5.0574    2.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7786    5.0242    0.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9046    5.9867   -1.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0627    7.8785   -0.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9466    8.8103   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8857    7.0299   -1.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6077    7.3566    2.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0075    6.8030    0.1359 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  1  0  0  0  0
  2 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3  4  1  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4  5  1  0  0  0  0
  4 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
  6 34  1  0  0  0  0
  6 35  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 36  1  0  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
  8 39  1  0  0  0  0
  9 10  1  0  0  0  0
  9 40  1  0  0  0  0
  9 41  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 42  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 13 43  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  2  0  0  0  0
 15 16  2  0  0  0  0
 15 44  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 48  1  0  0  0  0
 21 22  1  0  0  0  0
 22 49  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-11-02, 1930👍, 0💬