Molecule FYI-1005100

A

Molecule Summary:

ID: FYI-1005100
Names:
InChIKey: XJPYTXLINPRYAJ-MRXNPFEDSA-N
SMILES: O=C3C=C[C@H](Oc2ccc(c1ccccc1)cc2N(=O)=O)O3

Received at FYIcenter.com on: 2023-10-13

Molecule ID: FYI-1005100 Edit

Molecule Structure InChIKey: XJPYTXLINPRYAJ-MRXNPFEDSA-N

Molecule Structure SMILES String: O=C3C=C[C@H](Oc2ccc(c1ccccc1)cc2N(=O)=O)O3

Download SDF Download SVG Structure in 2D SDF:

FYI-1005100
FYIcenter.com

 22 24  0  0  1  0  0  0  0  0999 V2000
    9.6703    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6703    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8828    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0952    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0952    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8828    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4579    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4579    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0330    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0330    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3292    4.7694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    3.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923    2.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618    2.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4579    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0330    7.0000    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  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  6  1  1  0  0  0  0
  7  1  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
 12  7  1  0  0  0  0
 13 10  1  0  0  0  0
 14 13  1  1  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 18  2  0  0  0  0
 19 14  1  0  0  0  0
 20  9  1  0  0  0  0
 21 20  2  0  0  0  0
 22 20  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005100-3D
FYIcenter.com

 33 35  0  0  1  0  0  0  0  0999 V2000
    0.7563    0.5799    5.3968 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8746    0.3470    4.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3116   -0.9233    3.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3182   -0.7645    2.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9047    0.6047    1.9469 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9786    1.2257    1.2281 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0729    2.5820    1.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9465    3.4057    1.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0767    4.7756    1.6998 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3322    5.3809    1.8872 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4555    6.8207    2.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4743    7.4921    2.9709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5935    8.8506    3.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7086    9.5655    2.8591 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6963    8.9276    2.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5649    7.5760    1.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4633    4.5581    1.7452 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3263    3.1883    1.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5389    2.4187    1.2852 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7048    1.4081    1.9802 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3566    2.8563    0.4557 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5863    1.2083    3.2039 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5675   -1.7841    4.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6015   -1.5220    1.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0085    0.5793    1.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0553    3.0032    1.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1645    5.3646    1.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6003    6.9627    3.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8164    9.3447    3.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8079   10.6194    3.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5715    9.4796    1.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3505    7.1221    1.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4631    4.9703    1.8712 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 22  1  0  0  0  0
  3  4  2  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5 22  1  0  0  0  0
  5 25  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  2  0  0  0  0
  8  9  2  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  2  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  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  2  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 17 33  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  2  0  0  0  0
M  END
$$$$

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2023-10-27, 2571👍, 0💬