Molecule FYI-1011561

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A

Molecule Summary:

ID: FYI-1011561
Names:
InChIKey: QPYJFZCNQKLTBX-UHFFFAOYSA-N
SMILES: C1CNCCN1.O=C(O)CCCO.O=C(O)CCCO

Received at FYIcenter.com on: 2024-08-09

Molecule ID: FYI-1011561 Edit

Molecule Structure InChIKey: QPYJFZCNQKLTBX-UHFFFAOYSA-N

Molecule Structure SMILES String: C1CNCCN1.O=C(O)CCCO.O=C(O)CCCO

Download SDF Download SVG Structure in 2D SDF:

FYI-1011561
FYIcenter.com

 20 18  0  0  0  0  0  0  0  0999 V2000
    2.2812    1.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1811    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5598    0.2430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0386    1.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    2.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7601    2.3880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.6726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    6.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    6.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    8.0975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    5.6726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.6726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2494    4.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3218    3.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0787    2.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1512    1.5425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7632    1.9636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4925    6.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4200    6.9997    0.0000 O   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
  6  1  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 12  7  1  0  0  0  0
 13 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 16  1  0  0  0  0
 19 14  1  0  0  0  0
 20 19  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1011561-3D
FYIcenter.com

 46 44  0  0  0  0  0  0  0  0999 V2000
   -0.1680   -1.4139    0.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6486   -1.2806   -0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2643   -0.0393    0.1790 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4681    1.1064   -0.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0205    0.9955    0.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6364   -0.2707   -0.3537 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0533    1.7039   -1.9907 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4038    0.5782   -1.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6041    0.2350   -0.3853 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7291   -0.5486   -2.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1871   -0.2604   -3.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7278   -1.2458   -5.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1487   -1.2000   -5.0339 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7168    0.0675    3.3012 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6677    0.1800    2.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1922   -0.9181    1.9507 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291    1.4698    2.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5046    2.4340    3.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5322    1.9294    4.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1058    0.7217    4.9162 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2490   -2.3249   -0.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0890   -1.5261    1.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2099   -2.1359    0.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7407   -1.3143   -1.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1984   -0.0508    1.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8820    2.0261    0.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5694    1.1896   -1.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1193    1.0907    1.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5728    1.8293   -0.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5709   -0.3162    0.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8988   -0.6833   -0.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2903   -1.4784   -2.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8194   -0.6467   -2.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4736    0.7550   -4.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921   -0.2941   -3.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3581   -1.0045   -6.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -2.2674   -4.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4095   -0.2744   -5.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6938   -1.6465    2.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7034    1.9358    1.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3118    1.2620    1.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5408    2.5928    3.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8389    3.4013    2.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6949    2.6740    5.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4925    1.7375    3.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1841    0.8443    5.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3  4  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  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
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 39  1  0  0  0  0
 17 18  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 19  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 20  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
$$$$

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2024-08-14, 1138👍, 0💬