Molecule FYI-1006175

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A

Molecule Summary:

ID: FYI-1006175
Names:
InChIKey: LFSALEHGHQSLTQ-NTUHNPAUSA-N
SMILES: O=C(O)CCC(/N=C/c1ccccc1O)C(=O)O

Received at FYIcenter.com on: 2023-11-29

Molecule ID: FYI-1006175 Edit

Molecule Structure InChIKey: LFSALEHGHQSLTQ-NTUHNPAUSA-N

Molecule Structure SMILES String: O=C(O)CCC(/N=C/c1ccccc1O)C(=O)O

Download SDF Download SVG Structure in 2D SDF:

FYI-1006175
FYIcenter.com

 18 18  0  0  0  0  0  0  0  0999 V2000
   10.9120    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  2  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  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 14  9  1  0  0  0  0
 15 14  1  0  0  0  0
 16  6  1  0  0  0  0
 17 16  1  0  0  0  0
 18 16  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006175-3D
FYIcenter.com

 31 31  0  0  1  0  0  0  0  0999 V2000
    2.8455    2.7678   -1.3445 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2783    2.0816   -0.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9357    2.1221   -0.3411 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9505    1.1152    0.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4716    1.0477    0.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2207    2.3610    0.5342 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9372    2.8233    1.9262 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3721    3.9880    1.9854 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9821    4.5959    3.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2382    3.9221    4.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8311    4.4796    5.6897 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1690    5.7073    5.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9236    6.3902    4.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3356    5.8359    3.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1020    6.5070    2.1342 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7319    2.1000    0.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3129    1.6913   -0.5557 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3684    2.3613    1.6092 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6061    1.5179    0.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5403    0.1177    0.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6890    1.3866    1.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7084    0.7002   -0.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8489    0.2729    0.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9925    3.1270   -0.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1489    4.5738    1.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7476    2.9618    4.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0253    3.9528    6.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8433    6.1329    6.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4057    7.3443    4.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7322    7.3841    2.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6634    2.6398    2.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  2  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 31  1  0  0  0  0
M  END
$$$$

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2023-12-08, 979👍, 0💬