Molecule FYI-1006574

A

Molecule Summary:

ID: FYI-1006574
Names:
InChIKey: QRXZVCQBFBGVBP-UHFFFAOYSA-N
SMILES: CC(=O)c1cc(OC(=O)CCN)ccc1OCC(O)CNC(C)C

Received at FYIcenter.com on: 2024-01-03

Molecule ID: FYI-1006574 Edit

Molecule Structure InChIKey: QRXZVCQBFBGVBP-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(=O)c1cc(OC(=O)CCN)ccc1OCC(O)CNC(C)C

Download SDF Download SVG Structure in 2D SDF:

FYI-1006574
FYIcenter.com

 24 24  0  0  0  0  0  0  0  0999 V2000
   16.9741    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5491    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   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 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
    9.6994    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    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
    6.0621    3.5000    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
    4.8497    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
    3.6373    3.5000    0.0000 O   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 N   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
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
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  9  8  1  0  0  0  0
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 19 18  1  0  0  0  0
 20 13  1  0  0  0  0
 21 20  2  0  0  0  0
 21 10  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 22  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006574-3D
FYIcenter.com

 50 50  0  0  1  0  0  0  0  0999 V2000
    1.2123   -1.1384    0.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4041   -0.2294    0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924   -0.0652   -1.1455 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1430    0.3264    1.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7551   -0.2012    2.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5168   -0.0396    3.5962 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1589   -0.6514    4.8178 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5091   -1.8922    4.8028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2405   -2.5617    3.8109 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1928   -2.3498    6.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8198   -3.7266    6.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5478   -4.2780    7.6952 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6544    0.7514    3.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0052    1.3743    2.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2516    1.1985    1.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7640    1.9380    0.1391 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8400    2.4434   -0.8331 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3674    3.7262   -1.4983 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5242    4.7582   -0.5179 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7032    3.5095   -2.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6054    2.4492   -3.2479 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8539    2.1323   -3.9423 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9586    1.6645   -2.9929 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6629   -1.2334   -0.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4276   -4.4199    5.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0127   -3.7219    8.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9580   -5.2114    7.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2638    0.8912    4.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8926    2.0060    2.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8708    2.6555   -0.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7396    1.7204   -1.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6141    4.0775   -2.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0319    4.3556    0.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4697    3.2844   -1.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4541    0.7577   -5.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7907    1.3341   -5.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  2  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  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
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  2  0  0  0  0
 13 35  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 21  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 22  1  0  0  0  0
 21 43  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
M  END
$$$$

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2024-01-15, 1732👍, 0💬