Molecule FYI-1012951

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A

Molecule Summary:

ID: FYI-1012951
Names:
InChIKey: LNAQXHGRNUQKPQ-UHFFFAOYSA-N
SMILES: CCCCOC(=O)CCN(CCOCCN)CCC(=O)O

Received at FYIcenter.com on: 2024-10-31

Molecule ID: FYI-1012951 Edit

Molecule Structure InChIKey: LNAQXHGRNUQKPQ-UHFFFAOYSA-N

Molecule Structure SMILES String: CCCCOC(=O)CCN(CCOCCN)CCC(=O)O

Download SDF Download SVG Structure in 2D SDF:

FYI-1012951
FYIcenter.com

 21 20  0  0  0  0  0  0  0  0999 V2000
   16.9742    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 O   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
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8000    0.0000 C   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
    8.4871    0.7000    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
    9.6995    0.0000    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
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 10  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 19  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1012951-3D
FYIcenter.com

 49 48  0  0  0  0  0  0  0  0999 V2000
    2.2190   -0.8389    1.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0614   -1.7288    0.7754 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6939   -0.9669   -0.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5281   -1.9289   -1.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309   -1.3226   -2.4225 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3949   -1.2539   -2.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1445   -1.0984   -1.5453 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8150   -1.5470   -3.9238 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3374   -1.6185   -4.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8560   -2.1842   -5.3164 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3980   -1.4042   -6.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8132   -2.0309   -7.8541 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3361   -1.2845   -8.9848 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8966   -1.8531  -10.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4663   -1.0804  -11.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9901    0.2864  -11.4403 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3438   -2.2358   -5.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9315   -3.1900   -4.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4380   -3.2320   -4.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1021   -2.5978   -5.1558 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0022   -4.0672   -3.4530 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7832   -1.4317    2.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3996   -0.3791    1.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8249   -0.0457    2.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307   -2.5377    0.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8472   -2.1998    1.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3234   -0.1476   -0.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9181   -0.5045   -1.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8954   -2.7561   -1.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3287   -2.3722   -0.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3967   -0.7721   -4.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3863   -2.5198   -4.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6774   -2.2660   -3.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7683   -0.6258   -3.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7542   -0.3677   -6.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3030   -1.3490   -6.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4173   -3.0513   -7.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9019   -2.0654   -7.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5527   -2.8903  -10.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9918   -1.8540  -10.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3741   -1.0428  -11.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8414   -1.5999  -12.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6695    0.7459  -10.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5824    0.8012  -12.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7537   -1.2274   -5.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7203   -2.6040   -6.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5461   -4.2030   -4.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6958   -2.8656   -3.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3589   -4.5070   -2.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2  3  1  0  0  0  0
  2 25  1  0  0  0  0
  2 26  1  0  0  0  0
  3  4  1  0  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4  5  1  0  0  0  0
  4 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 16  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 18  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 19  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 49  1  0  0  0  0
M  END
$$$$

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2024-11-23, 211👍, 0💬