Molecule FYI-1011596

A

Molecule Summary:

ID: FYI-1011596
Names:
InChIKey: HAHPZJNLMLFVAK-UHFFFAOYSA-N
SMILES: CCOC(=O)c1ccc(NC(=O)CCN(C)C)cc1O.Cl

Received at FYIcenter.com on: 2024-08-10

Molecule ID: FYI-1011596 Edit

Molecule Structure InChIKey: HAHPZJNLMLFVAK-UHFFFAOYSA-N

Molecule Structure SMILES String: CCOC(=O)c1ccc(NC(=O)CCN(C)C)cc1O.Cl

Download SDF Download SVG Structure in 2D SDF:

FYI-1011596
FYIcenter.com

 21 20  0  0  0  0  0  0  0  0999 V2000
    5.9937   12.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6150   12.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1362   11.3539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7574   11.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8575   12.1832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2786    9.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8999    9.5522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4210    8.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3209    7.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6996    7.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1786    8.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8421    5.8485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7420    4.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207    5.0191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2632    3.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1631    2.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6842    1.0724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3055    0.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5841    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.6246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6562    7.2563    0.0000 Cl  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
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  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 11  6  1  0  0  0  0
 12  9  1  0  0  0  0
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 14 13  2  0  0  0  0
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 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 17  1  0  0  0  0
 20  7  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1011596-3D
FYIcenter.com

 42 41  0  0  0  0  0  0  0  0999 V2000
    4.0114    1.0905   -1.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3652    0.9687    0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0349    0.0556    1.0278 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9753   -1.2927    0.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2765   -1.7552   -0.0387 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6853   -2.2280    1.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5036   -3.6068    1.5964 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1141   -4.5359    2.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9450   -4.1279    3.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5920   -5.0596    4.3828 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2589   -6.3826    4.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3066   -6.8730    3.9645 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0289   -7.2688    5.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5884   -8.5116    4.7635 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5089   -8.1809    3.6511 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7154   -7.4812    4.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9066   -9.4191    2.9572 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1520   -2.7435    3.6684 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5237   -1.7939    2.8308 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7283   -0.4747    3.0391 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1459   -1.0421    2.8695 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4442    1.8257   -1.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0089    0.1175   -1.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0578    1.4460   -1.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2962    0.6738    0.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3969    1.9646    0.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8747   -3.9811    0.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3522   -4.6903    4.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3336   -7.6170    6.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8434   -6.7131    5.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7196   -9.0795    4.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0929   -9.1703    5.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4569   -6.4706    4.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4249   -7.3203    3.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2273   -8.0588    4.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0143   -9.9395    2.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4439  -10.1118    3.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5703   -9.1854    2.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7923   -2.3981    4.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2912   -0.1440    3.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9523    0.0437    2.6262 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
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  2  0  0  0  0
  7  8  2  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  2  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
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 18 19  1  0  0  0  0
 18 40  1  0  0  0  0
 19 20  1  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
M  END
$$$$

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2024-08-14, 793👍, 0💬